jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Dániel Marx | Ivan Gligonov | David Malsbenden | Dominik Wöll | Oleksii Nevskyi | Jörg Enderlein
Source: Nano Letters (article, 2026-01-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Mapping Optical Chirality with Single Fluorescent Molecules Single fluorescent molecules, acting as ideal point dipoles, offer a unique means to probe light-matter interactions at the nanoscale. Here, we exploit this property to map the chiral and vectorial structure of tightly focused optical fields using individual, immobilized terrylene diimide molecules. By scanning the excitation focus under linear and circular polarization, we obtain three-dimensional fluorescence excitation maps that directly visualize the handedness and symmetry breaking inherent to circularly polarized light. The measured patterns show excellent quantitative agreement with a full vectorial diffraction model, enabling the accurate determination of both molecular orientations and the local field structure. This approach establishes single molecules as quantitative nanoprobes of optical chirality, offering new strategies for characterizing complex light fields and polarization effects in nanophotonic, plasmonic, and anisotropic materials. Excitation ; Fluorescence ; Fluorescence anisotropy ; Molecule ; Polarization (electrochemistry) ; Chirality (physics) ; Single-molecule experiment Metamaterials and Metasurfaces Applications ; Strong Light-Matter Interactions ; Plasmonic and Surface Plasmon Research
Authors: Sundarasetty Harishbabu | Joy Djuansjah | P. S. Rama Sreekanth | A. ; https://orcid.org/0000-0002-2669-355X Kumar | Borhen Louhichi | Santosh Kumar Sahu | I E Lee | Qamar Wali
Source: Polymers (article, 2026-01-09)
Field: Materials Science — Materials Chemistry

Data-Driven AI Approach for Optimizing Processes and Predicting Mechanical Properties of Boron Nitride Nanoplatelet-Reinforced PLA Nanocomposites This research explores the optimization of mechanical properties and predictive modeling of polylactic acid (PLA) reinforced with boron nitride nanoplatelets (BNNPs) using data-driven machine learning (ML) models. PLA-BNNP composites were fabricated through injection molding, with a focus on how key processing parameters influence their mechanical performance. A Taguchi L27 orthogonal array was applied to assess the effects of BNNP composition (0.02 wt.% and 0.04 wt.%), injection temperature (135-155 °C), injection speed (50-70 mm/s), and pressure (30-50 bar) on properties such as tensile strength, Young's modulus, and hardness. The results indicated that a 0.04 wt.% BNNP loading improved tensile strength, Young's modulus, and hardness by 18.6%, 32.7%, and 20.5%, respectively, compared to pure PLA. Taguchi analysis highlighted that higher BNNP concentrations, along with optimal injection temperatures, improved all mechanical properties, although excessive temperatures compromised tensile strength and modulus, while enhancing hardness. Analysis of variance (ANOVA) revealed that injection temperature was the dominant factor for tensile strength (68.88%) and Young's modulus (86.39%), while BNNP composition played a more significant role in influencing hardness (78.83%). Predictive models were built using machine learning (ML) models such as Random Forest Regression (RFR), Gradient Boosting Regression (GBR), and Extreme Gradient Boosting (XGBoost). Among the ML models, XGBoost demonstrated the highest predictive accuracy, achieving R<sup>2</sup> values above 98% for tensile strength, 92-93% for Young's modulus, and 96% for hardness, with low error metrics i.e., Root Mean Square Error (RMSE), Mean Absolute Error (MAE), Mean Absolute Percentage Error (MAPE). These findings underscore the potential of using BNNP reinforcement and machine learning-driven property prediction to enhance PLA nanocomposites' mechanical performance, making them viable for applications in lightweight packaging, biomedical implants, consumer electronics, and automotive components, offering sustainable alternatives to petroleum-based plastics. Ultimate tensile strength ; Taguchi methods ; Boron nitride ; Polylactic acid ; Mean absolute percentage error ; Mean squared error ; Compounding ; Injection moulding ; Random forest ; Mean squared prediction error Machine Learning in Materials Science ; Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties
Authors: Duarte Magalhães Esteves | Ru He | S. G. Magalhães | Margaret Sequeira | Ângelo Rafael Granadeiro da Costa | Júlia Zanoni | Joana Rodrigues | T. Monteiro | Flyura Djurabekova | K. Lorenz | Marco Peres
Source: ArXiv.org (article, 2026-03-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Understanding the anisotropic response of $β$-Ga$_2$O$_3$ to ion implantation While $β$-Ga$_2$O$_3$ is considered a promising wide bandgap semiconductor, the impact of ion-induced defect formation and anisotropic elasticity remains poorly understood. Here, we combine a simulation and experiment X-ray diffraction (XRD) study of the strain-stress dynamics induced by ion implantation into $β$-Ga$_2$O$_3$ single-crystals with different surface orientations. The strain accumulation in the out-of-plane direction is observed by XRD to occur in an anisotropic manner, with compressive strain along the [010] direction and tensile strain along the directions perpendicular to (100) and (001). An anisotropic stress/strain accumulation model is proposed and probed via Molecular Dynamics (MD), showing an excellent agreement with the experiments. For higher damage levels, pole figures obtained both experimentally and by MD via a novel reciprocal-space projection method reveal an orientation-independent $β$-to-$γ$ phase transition, with a fixed crystallographic relationship between the polymorphs. By exploring the strain-stress dynamics in anisotropic systems, this work establishes a method to directly compare macroscale diffraction experiments and atomistic simulations and opens a new path to engineer the properties of such systems utilizing their anisotropic response to ion implantation/irradiation. Anisotropy ; Diffraction ; Molecular dynamics ; Ion implantation ; Ultimate tensile strength ; Perpendicular ; Work (physics) Ga2O3 and related materials ; High Entropy Alloys Studies ; Metal and Thin Film Mechanics
Authors: Lorenzo Agosta | Ken Conover | Przemysław Rzepka | Alisa Gordeeva | Adam Slabon | István Pelczer | Annabella Selloni | Kersti Hermansson | Aleksander Jaworski
Source: Journal of the American Chemical Society (article, 2026-03-16)
Field: Chemistry — Spectroscopy

Atomic-Scale Mapping of Interfacial Water on Oxide Surfaces via Proton-Resolved NMR and <i>Ab Initio</i> Simulations Understanding the molecular structure of water at solid-liquid interfaces is essential for advancing catalysis, energy conversion, and environmental technologies. However, directly characterizing interfacial water species in excess liquid water remains a major experimental challenge. Here, we introduce a new strategy that combines high-resolution <sup>1</sup>H magic-angle spinning (MAS) nuclear magnetic resonance (NMR) spectroscopy with first-principles molecular dynamics simulations to resolve and assign the chemical environments of interfacial water and hydroxyl species on hydrated titanium dioxide (TiO<sub>2</sub>) nanoparticles. Using partial proton-deuteron exchange and fast MAS techniques, we achieve site-specific detection of surface-bound H<sub>2</sub>O and OH groups at the solid-liquid interface. This enables a detailed atomistic assessment of surface hydration states under ambient conditions. Our results reveal that the fully hydrated anatase (101) TiO<sub>2</sub> surfaces are positively protonated and exhibit hydrophobic behavior, a counterintuitive finding with significant implications for interfacial reactivity. The approach developed in this work is widely applicable for unraveling complex hydration structures at oxide-water interfaces with molecular resolution. Molecular dynamics ; Oxide ; Anatase ; Work (physics) ; Surface tension ; Spectroscopy ; Molecule ; Water model ; Transferability Advanced NMR Techniques and Applications ; NMR spectroscopy and applications ; Spectroscopy and Quantum Chemical Studies
Authors: Jiahua Zhang | Yong Hou | Xinhao Hu | Yicheng Wang | Madoka Suzuki | Bo Gao (106513) | Zhiqin Chu
Source: ArXiv.org (article, 2026-03-03)
Field: Materials Science — Materials Chemistry

All-optical intracellular thermal profiling using nanodiamond-based "thermal radar" The local thermal conductivity (\k{appa}) is a pivotal biophysical parameter, governing intracellular heat flux and underlying functional processes like metabolic regulation and stress response. However, label-free mapping with sub-micron resolution in living cells remains challenge. Here, we present frequency-domain fluorescence thermometry (FD-FTM), an all-optical method based on a hybrid nanodiamond-on-gold-membrane platform, which enables quantitative mapping of \k{appa} in biological systems. Fluorescence nanodiamonds (FNDs) are deposited on substrates coated with a 50 nm gold membrane, where FNDs function as nanoscale thermometers, and the gold membrane serves as a photothermal heat source. We validate FD-FTM across reference materials and biological media, with fitting uncertainties of ~10%. By varying the modulation frequency, we tune the thermal penetration depths, enabling controlled heat propagation from the substrate to the cell nucleus. The method delivers sensitivity sufficient to resolve changes in biofluid thermal conductivity on the order of 16% relative to water. Using these capabilities, we demonstrate non-invasive thermal profiling across scales: at the cellular level, nuclear chromatin packing yields \k{appa} higher by ~10% relative to the cytoplasm; at the organelle level, we resolve \k{appa} variations associated with protein aggregates formed during liquid-liquid phase separation in an amyotrophic lateral sclerosis disease model. Temporal measurements in living cells over 30 minutes further reveal spatially resolved intracellular responses to osmotic stress, linking nanoscale thermal dynamics to biomolecular condensates. These results establish FD-FTM as a label-free, robust, and quantitative platform for thermally decoding intracellular processes, opening avenues for studying metabolic heterogeneity, disease mechanisms, and therapeutic responses. Photothermal therapy ; Intracellular ; Thermal conductivity ; Nanoscopic scale ; Scanning thermal microscopy ; Cytosol ; Organelle Thermal properties of materials ; Mechanical and Optical Resonators ; Photoacoustic and Ultrasonic Imaging
Authors: yanan Liu | Shengyang Li | Bo Yang | Yunfei Liu | Yunziwei Deng | Jianding YU | Xuzhi Li
Source: Scientific Data (article, 2026-01-16)
Field: Materials Science — Materials Chemistry

Materials dataset from microgravity levitation experiments on the China Space Station The China Space Station provides new opportunities for containerless materials research through its electrostatic levitation platform, enabling non-contact processing and property measurements of high-temperature materials in microgravity. This dataset presents experimental records from containerless electrostatic levitation experiments conducted both in orbit and through ground-matched experiments under matched configurations. The on-orbit facility integrates tri-axial electrostatic levitation, laser heating, infrared pyrometry, and high-speed diagnostics to support precise observation of materials during high-temperature processes. A ground-matched system with equivalent setup was developed to enable direct comparison between gravitational environments. The dataset contains 565 experimental records, including 420 on-orbit and 145 ground-matched experiments, covering metallic alloys, ceramics, and other material types. It provides key thermophysical parameters, including liquid-phase density and thermal response indicators, enabling systematic investigation of gravity-related influences on material behavior. This dataset offers a valuable resource for research in containerless materials processing, gravitational effect studies, and the development of space-based experimental techniques. Levitation ; Resource (disambiguation) ; Satellite ; Thermal ; Gravitation ; Space (punctuation) ; Laser ; Infrared ; Space exploration Solidification and crystal growth phenomena ; Magnetic and Electromagnetic Effects ; Geomagnetism and Paleomagnetism Studies
Authors: Tomohiro Hayashi | Glenn Villena Latag | Evan Angelo Quimada Mondarte
Source: Applied Nano (article, 2026-01-29)
Field: Materials Science — Surfaces, Coatings and Films

Three-Dimensional Behaviors of Protein Molecules and Bacteria near Model Organic Surfaces in Real Crowding Conditions The interface between synthetic materials and biological systems is a critical determinant of performance in medical devices and biosensors. This review examines the evolution of biointerface science through the lens of self-assembled monolayers (SAMs) of thiols on gold, a model system that offers atomic-level control over surface chemistry. We trace the field from the foundational structural characterization to the establishment of empirical design rules for bio-inertness. While early theoretical models attributed protein resistance to steric repulsion forces in polymer brushes, contemporary understanding has shifted toward the “water barrier” hypothesis, which posits that tightly bound interfacial water prevents direct biomolecular contact. We highlight recent studies that extend these concepts into “realistic” crowded biological environments. Their work reveals that fouling surfaces in crowded media generate a “viscous interphase layer” (VIL) that extends tens of nanometers into solution, whereas zwitterionic surfaces maintain a robust hydration shell that prevents this accumulation. Furthermore, this hydration barrier is shown to fundamentally alter bacterial mechanics, forcing microorganisms into a reversible, tethered “hovering” state at a significant biological interaction distance (&gt;100 nm) from the surface, effectively precluding biofilm nucleation. These insights underscore that the future of antifouling material design lies in the precise engineering of interfacial hydration structures. Biofouling ; Biointerface ; Biofilm ; Polymer ; Monolayer ; Force spectroscopy ; Living systems ; Biomolecule ; Fouling Polymer Surface Interaction Studies ; Diatoms and Algae Research ; Force Microscopy Techniques and Applications
Authors: Junhui Kou | Tianle Liu | Guosheng Jiang | Guokun Yang | Zerang Li | Xiaoyang Ni | Hao Liu
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Application of multi-task learning in analysing the methane working capacity of metal–organic frameworks The interpretable multi-task learning framework predicts methane adsorption and working capacity under multiple pressure conditions, revealing pressure-dependent structure–performance mechanisms in metal–organic frameworks. Methane ; Energy (signal processing) ; Methane emissions ; Sustainability Metal-Organic Frameworks: Synthesis and Applications ; Carbon Dioxide Capture Technologies ; Catalysts for Methane Reforming
Authors: Kaili Cheng | Tong Zhou | Wei Wang | Jiuliang Zhang | Xiaoting Zhou | Bing Hu | Tao Zhang
Source: Foods (article, 2026-03-20)
Field: Chemistry — Organic Chemistry

Phytosterol Profiling as a Tool for Edible Oil Authentication: Challenges and Prospects The global edible oil market is consistently at risk of economically motivated adulteration, underscoring the necessity of robust analytical methods essential for authentication. Among various phytochemicals, phytosterols have emerged as powerful diagnostic markers and compositional indicators for verifying the botanical origin, purity, and quality of edible oils. This review summarizes recent advancements in phytosterol analysis, highlighting its application in detecting adulteration in high-value oils such as olive oil, tea seed oil, and sesame oil. We discuss the approaches of multiple chromatographic and mass spectrometry techniques (GC-MS, LC-MS) with chemometric analysis of novel markers like fatty acyl sterol esters and sterol degradation products. Furthermore, we discuss significant challenges, including the need for comprehensive databases, the identification of complex sterol compositional profiles, and the limitations of current standardized methods. The advancement of phytosterol-based authentication increasingly depends on the development of rapid, high-throughput, and non-targeted sterol profiling approaches, supported by artificial intelligence and bioinformatics, to ensure vegetable oil authenticity and safeguard market integrity. Phytosterol ; Sterol ; Edible oil ; Olive oil ; Palm oil ; Profiling (computer programming) Edible Oils Quality and Analysis ; Cholesterol and Lipid Metabolism ; Fatty Acid Research and Health
Authors: Shivani Thakur | Santu Baidya
Source: EPJ Web of Conferences (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Study of structural, electronic, &amp; thermoelectric properties of half-heusler alloy ZrSiPt: A first principles study In this work, we have studied the structural, electronic, and thermoelectric properties of the half-Heusler compound ZrSiPt using first-principles density functional theory calculations. Our calculations show that ZrSiPt is a semiconductor with a small band gap. Its electronic states near the Fermi level are mainly contributed by Zr-d and Pt-d orbitals. Phonon dispersion confirms that the compound is mechanically and dynamically stable, as indicated by the absence of imaginary phonon modes. Boltzmann transport calculations within the constant relaxation time approximation show the highest Seebeck coefficient of 1569 μV/K at 300 K. The highest electrical conductivity per relaxation time is 5.048 × 10 20 S m −1 s −1 at 300 K. Further, the highest power factor reaches 1.14 × 10 12 W m −1 K −2 s −1 at 300 K, indicating promising thermoelectric performance. Our results show that moderate tuning in ZrSiPt will enhance the thermoelectric performance, which is beneficial for future thermoelectric applications. Seebeck coefficient ; Thermoelectric effect ; Boltzmann constant ; Phonon ; Electrical resistivity and conductivity ; Thermoelectric materials ; Fermi level ; Relaxation (psychology) Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; 2D Materials and Applications
Authors: Shivani Thakur | Santu Baidya
Source: Springer Link (Chiba Institute of Technology) (article, 2026-03-05)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Study of structural, electronic, & thermoelectric properties of half-heusler alloy ZrSiPt: A first principles study In this work, we have studied the structural, electronic, and thermoelectric properties of the half-Heusler compound ZrSiPt using first-principles density functional theory calculations. Our calculations show that ZrSiPt is a semiconductor with a small band gap. Its electronic states near the Fermi level are mainly contributed by Zr-d and Pt-d orbitals. Phonon dispersion confirms that the compound is mechanically and dynamically stable, as indicated by the absence of imaginary phonon modes. Boltzmann transport calculations within the constant relaxation time approximation show the highest Seebeck coefficient of 1569 μV/K at 300 K. The highest electrical conductivity per relaxation time is 5.048 × 1020 S m−1 s−1 at 300 K. Further, the highest power factor reaches 1.14 × 1012 W m−1 K−2 s−1 at 300 K, indicating promising thermoelectric performance. Our results show that moderate tuning in ZrSiPt will enhance the thermoelectric performance, which is beneficial for future thermoelectric applications. Seebeck coefficient ; Thermoelectric effect ; Boltzmann constant ; Electrical resistivity and conductivity ; Phonon ; Thermoelectric materials ; Fermi level ; Density functional theory Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices ; Topological Materials and Phenomena
Authors: Quanhui Hou | Xiao Ming Xu | Ke Deng | Yuchen Li | Qianyang Wang | Zhihao Xu | Jiayu Ji | Yunxuan Zhou | Zhao Ding
Source: Nanomaterials (article, 2026-02-27)
Field: Materials Science — Materials Chemistry

Thermal Management in Metal Hydride Hydrogen Storage Reactors: Mechanisms, Architectures, and Design Trade-Offs Metal hydride-based hydrogen storage reactors combine high volumetric hydrogen density with intrinsic safety, yet their performance is fundamentally limited by inefficient thermal management arising from the strong coupling among heat transfer, thermodynamics, and reaction kinetics. The highly exothermic and endothermic nature of hydrogen absorption and desorption requires rapid and spatially uniform heat removal or supply, which is difficult to achieve due to the low thermal conductivity and complex internal structure of hydride beds. This review presents a mechanistic and architectural overview of thermal management in metal hydride hydrogen storage reactors. Key heat transfer limitations within hydride beds are first analyzed, followed by a systematic classification and critical comparison of major thermal management architectures, including bed-level modifications, structural reactor designs, and heat-exchanger intensification strategies such as embedded tubes, fins, and phase-change materials. The advantages and limitations of these approaches are discussed in terms of heat transfer efficiency, hydrogen storage capacity, structural complexity, and scalability. Finally, the review highlights the central design trade-offs governing compactness, efficiency, and manufacturability, and outlines future directions toward application-oriented and scalable reactor design through integrated thermal and structural optimization. Hydrogen storage ; Hydride ; Thermal energy storage ; Endothermic process ; Exothermic reaction ; Hydrogen ; Heat transfer ; Cryo-adsorption ; Thermal Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; Catalysts for Methane Reforming