jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lorenzo Manunza | Riccardo Dettori | Antonio Cappai | Claudio Melis
Source: C – Journal of Carbon Research (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Thermal Conductivity of Graphene Moiré Superlattices at Small Twist Angles: An Approach-to-Equilibrium Molecular Dynamics and Boltzmann Transport Study We investigate the thermal conductivity of graphene Moiré superlattices formed by twisting bilayer graphene (TBG) at small angles, employing approach-to-equilibrium molecular dynamics and lattice dynamics calculations based on the Boltzmann Transport Equation. Our simulations reveal a non-monotonic dependence of the thermal conductivity on the twisting angle, with a local minimum near the first magic angle (θ∼1.1°). This behavior is attributed to the evolution of local stacking configurations—AA, AB, and saddle-point (SP)—across the Moiré superlattice, which strongly affect phonon transport. A detailed analysis of phonon mean free paths (MFP) and mode-resolved thermal conductivity shows that AA stacking suppresses thermal transport, while AB and SP stackings exhibit enhanced conductivity owing to more efficient low-frequency phonon transport. Furthermore, we establish a direct correlation between the thermal conductivity of twisted structures and the relative abundance of stacking domains within the Moiré supercell. Our results demonstrate that even very small changes in twisting angle (&lt;2°) can lead to thermal conductivity variations of over 30%, emphasizing the high tunability of thermal transport in TBG. Twist ; Graphene ; Superlattice ; Thermal conductivity ; Moiré pattern ; Materials science ; Molecular dynamics ; Condensed matter physics ; Boltzmann equation ; Boltzmann constant ; Statistical physics ; Thermal ; Physics ; Nanotechnology ; Thermodynamics ; Optics ; Quantum mechanics ; Geometry ; Composite material ; Mathematics Thermal properties of materials ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: Andi Amar Thahara | Christiono Christiono | Miftahul Fikri | Iwa Garniwa Mulyana K | Mohammad Wirandi
Source: International Journal of Engineering Continuity (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Comparative Study of PSO, GA, and ACO for Optimizing Dielectric Performance in Fly Ash Filled Silicone Rubber This study investigates the optimization of coal fly ash composition as a filler in Silicone Rubber (SiR) insulator materials, aiming to enhance their dielectric characteristics. Compositional optimization was achieved by evaluating and comparing three advanced meta-heuristic algorithms Particle Swarm Optimization (PSO), Genetic Algorithm (GA), and Ant Colony Optimization (ACO), using the Root Mean Square Error (RMSE) and Mean Absolute Percentage Error (MAPE) as performance metrics. The utilized fly ash, containing dominant silica, alumina, and iron oxides, was directly incorporated into the SiR matrix. Results indicate that, compared to PSO, GA and ACO exhibited superior performance and consistency. Specifically, for Relative Permittivity, the optimal composition of 80% yielded the lowest errors with GA and ACO (RMSE = 0.0751; MAPE = 0.9044). For Hydrophobicity, these two algorithms showed superior accuracy in the RMSE metric (RMSE = 0.8883) at 15.39% loading. These findings underscore the scientific contribution of this study by establishing the superior reliability of GA and ACO for optimizing fly ash composition in SiR, thus providing a robust analytical methodology to advance the use of industrial waste for high-performance dielectric materials. Fly ash ; Particle swarm optimization ; Ant colony optimization algorithms ; Mean squared error ; Silicone rubber ; Natural rubber ; Genetic algorithm ; Approximation error High voltage insulation and dielectric phenomena ; Recycling and utilization of industrial and municipal waste in materials production ; Electromagnetic wave absorption materials
Authors: Behnaz Sarani | Mashaallah Rahmani | Ahmad Reza Abbasian
Source: Scientific Reports (article, 2025-08-12)
Field: Chemistry — Spectroscopy

Estimation of micro-extraction process hippuric acid for toluene exposure monitoring in urine samples This study employed a quick, efficient, sensitive, and easy-to-use micro-extraction process to monitor biomarker hippuric acid (BIHA) in urine samples as a bioindicator of exposure to toluene with an HPLC-DAD instrument. The independent variables for the micro-extraction process of hippuric acid were examined, while the response from the HA monitoring acted as the dependent variable. Initial screening and parameter optimization were performed using the multivariate models. The desirability function aimed to maximize the extraction recovery of hippuric acid while minimizing solvent volume and extraction time. The best conditions identified were: 152 µL of extractant solvent, extraction time 253 s (4.2 min), a salt amount of 3.9%W/V, and pH = 2.7 with Desirability = 1. Achieving Desirability = 1 reflects a perfect compromise of all goals. The suggested model showed strong validation, evidenced by adjusted R² = 0.9888, high recovery rates, low error in confirmation runs (1.37-2.09%), and consistent predicted values. The model demonstrated satisfactory recovery rates, emphasizing its potential for analyzing urine samples as an indicator of toluene exposure. The detection limit was established at 0.15 ng mL<sup>-1</sup> for hippuric acid, with a calibration curve linear of 1 to 900 ng mL<sup>-1</sup>. Assessments of samples conducted with this model established its validity and resulted in adequate efficiency. The precision assessment of the technique (as %RSD) was found to be in the range of 2.11-4.25%. Hippuric acid ; Toluene ; Chromatography ; Extraction (chemistry) ; Urine ; Detection limit ; Chemistry ; Solvent ; High-performance liquid chromatography ; Biochemistry ; Organic chemistry Analytical Chemistry and Chromatography ; Analytical chemistry methods development ; Pesticide Residue Analysis and Safety
Authors: Fatima Anum | Charbel D. Assaf | Farhad Haj Mohamad | Mariia Anikeeva | Arne Brahms | Jyotirmoy Dey | Simon Kaltenberger | Eric Beitz | Lina Welz | Victoria Annis | Manuel van Gemmeren | Simon B. Duckett | Jan‐Bernd Hövener | Andrey N. Pravdivtsev
Source: NMR in Biomedicine (article, 2025-09-02)
Field: Chemistry — Spectroscopy

Probing Intracellular Yeast Metabolism With Deuterium Magnetic Resonance Spectroscopy Metabolomics provides snapshots of states of metabolites under specific conditions, with nuclear magnetic resonance (NMR) being one of the few noninvasive techniques. However, when applied to intact cells (e.g., yeast or mammalian cells) or tissues, traditional <sup>1</sup>H NMR often suffers from overlapping signals from numerous metabolites and intracellular macromolecules such as proteins. To address this, we employed deuterium-labeled tracers that do not suffer from background interference and streamline targeted flux analysis. Deuterium magnetic resonance spectroscopy (DMRS) enables rapid, noninvasive measurement of metabolic flux without specialized equipment. In our study, we first measured T<sub>1</sub>, T<sub>2</sub>, and chemical shifts for 26 deuterium-labeled compounds in phosphate-buffered saline: parameters functional for optimal DMRS settings. Among the 26 deuterated compounds tested with food-grade baker's yeast (Saccharomyces cerevisiae) as an easily accessible model solution, we observed and tracked the real-time consumption of pyruvate, glucose, fumarate, acetone, and nicotinamide. We redirected yeast metabolism by (i) varying concentrations of added pyruvate and (ii) osmotic pressure by changing buffer density. This study underscores DMRS's potential as a robust, versatile tool for dissecting metabolic transformations exemplified here with the convenient yeast cell systems active for hundreds of minutes under typical NMR observation conditions. Yeast ; Nuclear magnetic resonance spectroscopy ; Deuterium ; Metabolomics ; Saccharomyces cerevisiae ; Intracellular ; Metabolic flux analysis ; Intracellular pH ; Chemistry ; Metabolism ; Isotopic labeling ; Biochemistry ; Nuclear magnetic resonance ; Biophysics ; Biology ; Chromatography ; Stereochemistry ; Organic chemistry ; Physics Advanced NMR Techniques and Applications ; Advanced MRI Techniques and Applications ; Metabolomics and Mass Spectrometry Studies
Authors: Ajay Kumar Singh | Sushil K. Kashaw | AjayKumar Verma
Source: Research Square (preprint, 2025-12-17)
Field: Chemistry — Organic Chemistry

Integrated 2D- and 3D-QSAR Modeling Reveals Structural Determinants Governing the Bioactivity of Triazine Derivatives Against COPD Steric effects ; Triazine ; Quantitative structure–activity relationship ; Partial least squares regression ; Pulmonary disease ; COPD ; Force field (fiction) ; Stepwise regression Synthesis and Characterization of Heterocyclic Compounds ; Computational Drug Discovery Methods ; Synthesis and biological activity
Authors: Nguyen Tuan Hung | Vuong Van Thanh | Mingda Li | Takahiro Shimada
Source: Applied Physics Letters (article, 2025-09-15)
Field: Materials Science — Materials Chemistry

Strain effect on optical properties and quantum weight of monolayer MnBi2X4 (X = Te, Se, S) Manipulating the optical and quantum properties of two-dimensional (2D) materials through strain engineering not only is fundamentally interesting but also provides significant benefits across various applications. In this work, we employ first-principles calculations to investigate the effects of strain on the magnetic and optical properties of the monolayer MnBi2X4 (X = Te, Se, S). Our results indicate that biaxial strain enhances the Mn magnetic moment, while uniaxial strains reduce it. Significantly, the strain-dependent behavior, quantified through the quantum weight, can be leveraged to control the system's quantum geometry and topological features. Particularly, uniaxial strains reduce the quantum weight and introduce anisotropy, thus providing an additional degree of freedom to tailor device functionalities. Finally, by analyzing chemical bonds under various strain directions, we elucidate how the intrinsic ductile or brittle fracture behavior of MnBi2X4 could impact fabrication protocols and structural stability. These insights pave the way for strain-based approaches to optimize the quantum properties in 2D magnetic topological insulators in practical device contexts. Monolayer ; Quantum ; Fabrication ; Strain (injury) ; Strain engineering ; Brittleness 2D Materials and Applications ; Topological Materials and Phenomena ; Heusler alloys: electronic and magnetic properties
Authors: H.D.M.U Wijesinghe1 H.D.M.U Wijesinghe1 | KMC Tahrupath | JAYASINGHE GUTTILA
Source: Research Square (preprint, 2025-02-04)
Field: Chemistry — Inorganic Chemistry

Detecting Weligama Coconut Leaf Wilt Disease in Coconut Using UAV-Based Multispectral Imaging and Object-Based Classification Multispectral image ; Wilt disease ; Cocos nucifera ; Biology ; Geography ; Artificial intelligence ; Computer science ; Remote sensing ; Botany Coconut Research and Applications ; Plant Pathogens and Fungal Diseases ; Cocoa and Sweet Potato Agronomy
Authors: Dinesh Kumar Vairavel | Sivasubramanian Mahadevan | Narayanan Selvapalam | Vairavel Madeshwaren
Source: Mechanical Engineering for Society and Industry (article, 2025-03-09)
Field: Materials Science — Materials Chemistry

Evaluation of corrosion mitigation of SS904l using inhibitors with statistical and morphological analysis This study evaluates the corrosion resistance of SS904L stainless steel, a highly alloyed material known for its exceptional performance in acidic environments, to address the need for optimized corrosion mitigation strategies. Corrosion inhibitors were utilized to enhance the material's durability, with the weight loss method employed to assess corrosion under varying conditions of temperature and pressure. Experiments tested inhibitor concentrations ranging from 0–5 mg per 100 mL over exposure durations of 24, 48, and 72 hours. Statistical analyses using ANOVA and regression confirmed a significant improvement in corrosion resistance with appropriate inhibitor concentrations. The Kesternich test provided comparative insights into the corrosion rate, validating the inhibitors' efficacy under simulated harsh conditions. Morphological analyses via X-Ray Diffraction (XRD) and Scanning Electron Microscopy (SEM) revealed the formation of protective layers on the metal surface, contributing to enhanced durability. These findings emphasize the critical role of corrosion inhibitors in extending the service life of SS904L and establish a relationship between inhibitor concentration, exposure time, and corrosion performance, paving the way for advanced corrosion mitigation strategies. Corrosion ; Statistical analysis ; Environmental science ; Forensic engineering ; Statistics ; Engineering ; Metallurgy ; Materials science ; Mathematics Crystallization and Solubility Studies ; Engineering Diagnostics and Reliability ; Corrosion Behavior and Inhibition
Authors: Vasile Dănuț Cojocaru | Anna Nocivin | Doina Răducanu | Costel‐Sorin Cojocaru | Raluca Elena Irimescu | Bogdan Mihai Gălbinaşu
Source: Materials (article, 2025-11-23)
Field: Materials Science — Materials Chemistry

Finding Optimal Thermo-Mechanical Processing for a TNTZ-O Beta-Titanium Alloy A titanium-based alloy, with niobium, tantalum and zirconium as its main alloying elements, and a small amount of oxygen, was subjected to a thermo-mechanical processing program consisting of hot and cold rolling interspersed with different solution treatments applied above the β-transus temperature. The objective was to analyze the correlation between structure, processing methods and resulting mechanical properties in order to find an appropriate optimized processing path to obtain suitable mechanical characteristics for application in hard tissue implantology. By using microstructural analysis, such as X-ray diffraction and scanning electron microscopy, a series of microstructural features were analyzed. The enthalpy of mixing-ΔHmix-and the atom size difference parameter-δ-were determined, through which the β-solid solution stability was estimated. Tensile tests were performed, through which the main mechanical characteristics were determined: a yield strength (0.2%) and ultimate tensile strength of around 550 MPa and 650 MPa, respectively, with a low Young's modulus of 56-58 GPa and an improved elongation to fracture value of 17-18%, associated with a good mechanical osteo-compatibility parameter. Ultimate tensile strength ; Tantalum ; Alloy ; Elongation ; Yield (engineering) ; Modulus ; Tensile testing ; Young's modulus ; Cracking Titanium Alloys Microstructure and Properties ; Dental Implant Techniques and Outcomes ; Bone Tissue Engineering Materials
Authors: Mahmoud Younis | Diaeldin Omer Abdelkarim | Mohamed Abdelbaset Salama | Mohamed H. Hassan | Reham M. Kamel | Mohamed Abdin | Yasmin Salama | Said El Harkaoui | Magdy Badr | Mahmoud Elsayed
Source: Food Science & Nutrition (article, 2025-11-28)
Field: Materials Science — Biomaterials

Development of Halochromic and Bioactive Polyvinyl Alcohol Films Enriched With <i>Kalanchoë blossfeldiana</i> Anthocyanins for Active and Intelligent Poultry Packaging This study developed halochromic polyvinyl alcohol (PVA) films incorporated with anthocyanins extracted from <i>Kalanchoë blossfeldiana</i> leaves (KBA1-KBA3) for intelligent food packaging. Anthocyanins were obtained using acidified ethanol and purified via column chromatography before incorporation into PVA via solvent casting. The addition of anthocyanins increased film thickness (0.124 to 0.170 mm), opacity, solubility, and swelling degree, while reducing water contact angle (86.21° to 68.31°) and enhancing hydrophilicity. Water vapor permeability increased, and color parameters (L*, a*, b*) shifted markedly with pigment loading. AFM revealed increased surface roughness, correlating with reduced tensile strength and flexibility. Films exhibited strong antioxidant activity (~70% DPPH and ABTS scavenging) and antimicrobial effects, with inhibition zones up to ~8 mm against <i>E. coli</i> and <i>S. aureus</i> . Thermal analysis indicated decreased stability with anthocyanin incorporation. Applied to chicken filet storage, the films showed clear, progressive halochromic color changes aligned with spoilage markers-pH increase (3.2 to 8.5), TVB-N (> 30 mg N/100 g), and peroxide value (13.26 meq O<sub>2</sub>/kg) over 14 days. This is the first report using <i>K. blossfeldiana</i> anthocyanins in intelligent packaging, demonstrating their multifunctional potential for sustainable meat freshness monitoring. Anthocyanin ; Polyvinyl alcohol ; Active packaging ; Pigment ; Food spoilage ; ABTS ; Hydrogen peroxide ; DPPH ; Ultimate tensile strength Nanocomposite Films for Food Packaging ; Postharvest Quality and Shelf Life Management ; Phytochemicals and Antioxidant Activities
Authors: Miftahul Fikri | Zulkurnain Abdul‐Malek | Mona Riza Mohd Esa | Eko Supriyanto | Syamsir Abduh | Christiono
Source: International Journal of Nanoelectronics and Materials (IJNeaM) (article, 2025-11-05)
Field: Materials Science — Materials Chemistry

Reliable and environmentally friendly material HVDC cable insulation based on electrical tree: a progress and challenges This research collects, summarizes, and explores over two hundred significant publications regarding various causes, triggers, and advances in monitoring extruded power cables, especially improvements in insulation materials under DC voltage due to electrical treeing (ET). Four research facets are the main topics of this review due to ET under DC voltage: influencing factors, various available and development techniques for improved insulation materials, physical lifetime models when ET occurs, and material recycling challenges. Several reviews and analyses have already been conducted on extruded power cables regarding ET. However, most reviews focus on the factors causing ET; some also discuss techniques for observing ET under AC voltage and developing insulation materials only, while others do not provide a comprehensive review. In contrast to previously published reviews, this paper highlights several key factors, including the causes of preconditions. It triggers for ET, leading to improvements in insulation materials, physical lifetime models that accommodate ET under DC voltage, and the potential for recyclable insulation materials. This review also provides the latest position and developments in the causes of ET, material improvement, insulation lifetime, and material recycling. This might serve as a reference for researchers looking to learn more about the real impact of these topics in the field. Electrical treeing ; High voltage ; Power transmission ; Focus (optics) ; Environmentally friendly ; Power (physics) ; Key (lock) High voltage insulation and dielectric phenomena ; Thermal Analysis in Power Transmission ; Power Transformer Diagnostics and Insulation
Authors: Renata Layse G. de Paula Master | Jean M. F. Custódio | Caridad N. Pérez | Allen G. Oliver | Hamilton B. Napolitano
Source: Structural Dynamics (article, 2025-09-01)
Field: Chemistry — Organic Chemistry

The nitro-chloro substitution on two quinolinone-chalcones: from molecular modeling to antioxidant potential The current demand for sustainable energy sources leads us to consider the possibility of biofuels, such as biodiesel, which are more environmentally desirable and align with some of the Sustainable Development Goals.¹ Biodiesel stands out as a more environmentally friendly option, as it presents lower levels of pollutants during combustion. However, its low oxidative stability represents a significant challenge, as it accelerates its degradation process, reducing its useful life and compromising its performance when compared to petroleum-derived fuels.² In this context, quinolinone-derived compounds, such as quinolinone-chalcones, have shown interest in research into biofuel additives. These bicyclic heterocycles have chemical structures that favor electronic interactions capable of neutralizing reactive species, giving them potential antioxidant activity. This property is highly desirable for biodiesel additives, as it can mitigate premature oxidation of the fuel, prolonging its stability and enabling its use on a large scale.³ The title compounds were synthesized via Claisen–Schmidt condensation between 2’N- phenylsulfonylacetophenone and a benzaldehyde, using basic catalysis in an ethanolic medium.4 Two crystallographic structures of quinolinone-chalcones (QC-NO2 and QC-Cl; Figure 1a and 1b) have been analyzed. The substitution of the nitro group in QC-NO2 results in distinct interactions and, consequently, a different molecular packing (Figure 1c). An overlay of this region with nitro-chloro substitution shows an RMSD of 0.0421, as illustrated in Figure 1d. The chlorine atom led to intermolecular chlorine…hydrogen interactions (8.8%), which directed the supramolecular arrangement. The molecular modeling of nitro-chloro substitution was evaluated by Frontier molecular orbitals (Highest Occupied Molecular Orbital - Lowest Unoccupied Molecular Orbital), Molecular electrostatic potential MEP map, Fukui indices, QTAIM analysis and Hirshfeld surfaces. The analyses indicated that the substitution of the chlorine group (QC-Cl) by nitro in QC-NO2 also resulted in a higher number of C–H…O interactions (45.0%) compared to QC-Cl (29.5%), which may directly influence the molecular stability and its ability to donate electrons or hydrogen atoms, neutralizing free radicals and interrupting oxidation chain reactions (antioxidant activity). Molecular orbital ; Molecular model ; Supramolecular chemistry ; HOMO/LUMO ; Environmentally friendly ; Molecule ; Catalysis ; Molecular dynamics Free Radicals and Antioxidants ; Synthesis and biological activity ; Bioactive Compounds and Antitumor Agents
Authors: Siyu Chen | Chun-Yi Lin | Jingchun Sun | Xueshi Li
Source: Photonics (article, 2025-09-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Inverse Design of Tunable Graphene-Based Terahertz Metasurfaces via Deep Neural Network and SHADE Algorithm The terahertz (THz) frequency range holds critical importance for next-generation, wireless communications and biomedical sensing applications. However, conventional metamaterial design approaches suffer from computationally intensive simulations and optimization processes that can extend over several months. This work presents an intelligent inverse design framework integrating deep neural network (DNN) surrogate modeling with success-history-based adaptive differential evolution (SHADE) for tunable graphene-based THz metasurfaces. Our DNN surrogate model achieves an exceptional coefficient of determination (R2 = 0.9984) while providing a four-order-of-magnitude acceleration compared with conventional electromagnetic solvers. The SHADE-integrated framework demonstrates 96.7% accuracy in inverse design tasks with an average convergence time of 10.2 s. The optimized configurations exhibit significant tunability through graphene Fermi level modulation, as validated by comprehensive electromagnetic field analysis. This framework represents a significant advancement in automated electromagnetic design and establishes a robust foundation for intelligent photonic systems across diverse frequency regimes. Terahertz radiation ; Surrogate model ; Metamaterial ; Inverse ; Inverse problem ; Artificial neural network ; Electromagnetics ; Convergence (economics) ; Electromagnetic field Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Microwave Engineering and Waveguides