jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: G. Sneha | R.D. Eithiraj
Source: Scientific Reports (article, 2025-02-07)
Field: Materials Science — Materials Chemistry

Panoramic analysis of 2D dirubidium telluride monolayer benchmarking the DFT approach Through the DFT computations, the structural, vibrational, electronic, elastic, optical and thermal (thermoelectric, thermodynamic) properties of the two-dimensional Rb<sub>2</sub>Te monolayer are briefly contemplated. The Perdew-Bruke-Ernzerhof (PBE) form of generalized gradient approximation (GGA) functional in WIEN2k was deployed for the analysis of all these material properties. The trigonally crystallizing monolayer with an indirect band gap of 1.72 eV may be an upright single-layer that suffices distinct applications. 'No negative' phonon bands confirm the dynamical stability of the monolayer. The Rb<sub>2</sub>Te monolayer has large indirect band gap than Rb<sub>2</sub>S and Rb<sub>2</sub>Se. It exhibits mechanical stability with positive elastic constants satisfying the Born-Huang criterion for two-dimensional materials. The absorption coefficient spanning largely in the ultra-violet range makes the monolayer a congruous material for UV applications. Also, the thermoelectric figure of merit for p-type Rb<sub>2</sub>Te single-layer at room temperature is high (0.67) compared to the analogous series of compounds, that makes the monolayer a viable one for thermoelectric flexibility and experimental synthesis. The monolayer has high hole effective mass and D ratio. The obtained results aids in revealing the outstanding properties and excellent stability of the monolayer. Based on these findings the Rb<sub>2</sub>Te monolayer paves the way for promising applications in the fields of photovoltaics, thermoelectrics and UV-based applications. Benchmarking ; Computer science ; Monolayer ; Telluride ; Data science ; Computational biology ; Materials science ; Biology ; Nanotechnology ; Business ; Metallurgy 2D Materials and Applications ; Advanced Semiconductor Detectors and Materials ; Graphene research and applications
Authors: Balduin Katzer | Steffen Klinder | Katrin Schulz
Source: Materials Today Communications (article, 2025-03-17)
Field: Materials Science — Materials Chemistry

Towards an automated workflow in materials science for combining multi-modal simulation and experimental information using data mining and large language models To retrieve and compare scientific data of simulations and experiments in materials science, data needs to be easily accessible and machine readable to qualify and quantify various materials science phenomena. The recent progress in open science leverages the accessibility to data. However, a majority of information is encoded within scientific documents limiting the capability of finding suitable literature as well as material properties. This manuscript showcases an automated workflow, which unravels the encoded information from scientific literature to a machine readable data structure of texts, figures, tables, equations and meta-data, using natural language processing and language as well as vision transformer models to generate a machine-readable database. The machine-readable database can be enriched with local data, as e.g. unpublished or private material data, leading to knowledge synthesis. The study shows that such an automated workflow accelerates information retrieval, proximate context detection and material property extraction from multi-modal input data exemplarily shown for the research field of microstructural analyses of face-centered cubic single crystals. Ultimately, a Retrieval-Augmented Generation (RAG) based Large Language Model (LLM) enables a fast and efficient question answering chat bot. Workflow ; Materials science ; Modal ; Data mining ; Computer science ; Database ; Composite material Machine Learning in Materials Science ; Software Engineering Research ; Topic Modeling
Authors: Yunwen Bao | Wei Hu | Yiqing Zhou | Zhongxian Qiu | Jingxuan Zhang | Jiaping Zhang | Jiaren Du | Shixun Lian
Source: Science China Materials (article, 2025-03-11)
Field: Materials Science — Materials Chemistry

Realizing temperature-gated photochromic NaYTiO4:Bi3+ for a time–temperature indicator Photochromism ; Materials science ; Nanotechnology Photochromic and Fluorescence Chemistry ; Transition Metal Oxide Nanomaterials ; Photorefractive and Nonlinear Optics
Authors: Lin Li | Pengyao Wei | Tong Kong | Bo Yuan | Pan Fu | Yong Li | Yuhui Wang | J. P. Zheng | Kaizhe Wang
Source: Nanoscale Horizons (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Framework nucleic acid-programmed aptamer–paclitaxel conjugates as targeted therapeutics for triple-negative breast cancer Triple-negative breast cancer (TNBC) is highly invasive with a poor prognosis, and chemotherapy remains the clinical treatment of choice. Paclitaxel is a commonly used first-line chemotherapy drug, but its untargeted distribution poses clinical challenges. Inspired by antibody-drug conjugates, we develop a precisely structured framework nucleic acid-programmed aptamer-paclitaxel conjugate (FAPC) with chemically well-defined paclitaxel loading dosing, enabling the regulation of receptor-aptamer affinity to facilitate tumor-targeted chemotherapy. Utilizing framework nucleic acids as a precise addressing scaffold, we organize the AS1411 aptamer with accurate intermolecular spacing and find that an inter-aptamer spacing of 19.04 nm could enhance the affinity of the FAPC for tumor cells. Then, the multifunctional FAPC can disrupt actin reorganization to achieve cytotoxicity in tumor cells. Furthermore, the AS1411-specifically modified FAPC further enhances the structure-dependent selective accumulation of drugs at tumor sites in a human xenograft model of triple-negative breast cancer, subsequently leading to significantly improved antitumor efficacy and reduced toxicity. The FAPC provides a precisely programmable platform for efficient targeted delivery of chemotherapeutic agents to malignancies. Aptamer ; Nucleic acid ; Paclitaxel ; Triple-negative breast cancer ; Conjugate ; Cancer research ; Breast cancer ; Chemistry ; Cancer ; Computational biology ; Biology ; Pharmacology ; Molecular biology ; Biochemistry ; Genetics Click Chemistry and Applications ; Advanced biosensing and bioanalysis techniques ; Chemical Synthesis and Analysis
Authors: Marie Vihmar | Daniels Bambals | Alvo Aabloo | Indrek Must
Source: npj Robotics (article, 2025-02-19)
Field: Materials Science — Biomaterials

Silk-inspired in situ web spinning for situated robots Spiders and insects spin silk in situ for spatially and temporally distributed interactions with their environment. Similarly, ad hoc robotic embodiments—as leveraged to prefabricated robots with fixed boundaries—suggest a solution for increasing bodily capabilities in complex environments and tasks. We blow-spun a polymer solution into fibres that anchored and adhered to supports with diverse morphologies, compliance, and electrical properties, forming single-layered unsupported webs shaped by aerodynamics and solvent evaporation. In situ spun webs augmented obstacle courses simulating anthropogenic and natural environments by providing navigable surfaces for conventional wheeled platforms. Additionally, we spun scaffolds for grippers directly onto pneumatic connectors. Ad hoc mobility extensions and end-effectors suggest potential for search and exploration. Emergent, model-free embodiment and microenvironment shaping—including development and repair—bridge robotics with nature. The inseparability of the agent from its microenvironment increases robots’ spatial and temporal adaptability and broadens our understanding of embodiment in intelligence. Situated ; Spinning ; Robot ; SILK ; In situ ; Computer science ; Human–computer interaction ; Polymer science ; Artificial intelligence ; Materials science ; Engineering ; Geography ; Mechanical engineering ; Telecommunications Silk-based biomaterials and applications ; Advanced Materials and Mechanics ; Adhesion, Friction, and Surface Interactions
Authors: Travers M. Sansom | Joseph C. S. Lai | Benjamin Halkon | Theodore A. Evans | Sebastian Oberst
Source: Ecology and Evolution (review, 2025-10-01)
Field: Materials Science — Biomaterials

Termite Vibration Sensing: The Chordotonal Organs and Their Appendages Eusocial insects like termites and ants use diverse communication methods, including pheromones, sound, and vibrations. Termites, blind and with fewer glands, rely heavily on vibrations for foraging, communication, and predator avoidance. Their appendages detect subtle signals amid noise, though the underlying physiological mechanisms remain largely unknown and understudied. We explore the role of termite legs and antennae as sensory probes. These appendages receive the vibration signals, which are detected by the leg's subgenual organ and the Johnston's organ in the antenna, and which in turn convert these mechanical environmental signals into nerve impulses sent to the nervous system. We compare these appendages in termites and ants, two eusocial, subterranean insect groups that share ecological traits but differ in trophic roles, with ants being major predators of termites. Termite legs and antennae have lower slenderness ratios (legs: 19-35 vs. 48; antennae: 23-32 vs. 61). Wasps and bees fall in between. Assuming similar material properties, termite legs likely have lower stiffness and higher natural frequencies, enhancing vibration sensitivity. The subgenual organ's position near the head may further improve detection. These morphological traits suggest termites could be better adapted for sensing a broader range of vibrations than ants. However, more specimens and species of Isoptera and Formica need to be tested to validate this claim fully. Comparing the legs of termites with ants, we found that termite tibiae amplify lower-frequency vibrations (~0-2.25 kHz), while ants show an amplification at higher frequencies (1.9-3.1 kHz). This suggests the vibrational sensitivity of termites is better adapted to wood-borne signals, which corresponds to their food, whereas ants, as generalist foragers, are tuned for diverse terrains, including light structures, such as twigs, leaves, and other plant matter. Considered together, our findings suggest that termite legs may function as an integrated auditory complex. Appendage ; Eusociality ; Insect ; Predation ; Trophic level ; Escape response Silk-based biomaterials and applications ; Insect and Arachnid Ecology and Behavior ; Adhesion, Friction, and Surface Interactions
Authors: Soumyajit Jana | Sampath Karingula | Anjana Sajeevan | Phani Kumar V V N | K. Yugender Goud
Source: Nanoscale (article, 2025-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

<i>In situ</i> synthesis of bimetallic chalcogenides with highly conductive carbon nanotubes for efficient symmetric hybrid supercapacitors Achieving high energy density and long cycle stability in energy storage devices necessitates excellent electrochemical performance, which often relies on the innovative structural design of the materials under investigation. Therefore, hybrid supercapacitors are crucial in the realm of energy storage devices. The elevated energy and power densities, combined with various energy storage mechanisms, significantly improve electrochemical performance. Here, we developed a highly efficient electrode material, carbon nanotube-metal chalcogenides (CNT-CuNiSe<sub>2</sub>), using a simple one-pot reflux method (<i>in situ</i>). The enhanced energy storage performance was achieved by synergising CuNiSe<sub>2</sub> with the pi-cloud of CNTs, resulting in enhanced specific capacitance retention over prolonged cycling stability. The hybrid supercapacitor electrode was formed by combining conducting carbon cloth (CC) with CNT-CuNiSe<sub>2</sub> as a hybrid material, referred to as the CC/CNT-CuNiSe<sub>2</sub> material. The fabricated hybrid electrode materials demonstrated excellent potential for energy storage. CC/CNT-CuNiSe<sub>2</sub> exhibited excellent energy storage capabilities, achieving a specific capacitance of 957.06 F g<sup>-1</sup> at 1 A g<sup>-1</sup>. Hybrid supercapacitors with high energy and power density were developed using conducting carbon cloth and CNT-CuNiSe<sub>2</sub>, designated as CC/CNT-CuNiSe<sub>2</sub>//CC/CNT-CuNiSe<sub>2</sub>. The hybrid capacitor device demonstrated a capacitance of 265.586 F g<sup>-1</sup>, along with an energy density of 82.99 W h kg<sup>-1</sup> at a power density of 1511.35 W kg<sup>-1</sup>. When charged and discharged at 4 A g<sup>-1</sup>, the hybrid capacitor device displayed an impressive capacitance retention of 101.3% over 6000 continuous cycles. Supercapacitor ; Bimetallic strip ; Materials science ; Carbon nanotube ; Electrochemical energy storage ; Nanotechnology ; Energy storage ; Electrochemistry ; Carbon fibers ; Energy density ; In situ ; Electrode ; Composite number ; Engineering physics ; Composite material ; Metal ; Chemistry ; Metallurgy Supercapacitor Materials and Fabrication ; Catalysis and Hydrodesulfurization Studies ; Electrocatalysts for Energy Conversion
Authors: Alaric Catard | Isabelle Chevalot | Sandrine Hoppe
Source: The Canadian Journal of Chemical Engineering (article, 2025-04-23)
Field: Materials Science — Biomaterials

Biorecycling of polylactide: From enzymatic depolymerization to biotransformation of released products Abstract Polylactic acid (PLA) is a polymer that can replace several petroleum‐based polymers due to its properties and bio‐sourced nature. However, sustainable recycling processes of PLA avoiding the creation of waste and enabling it to be used as a raw material must be implemented. Enzymatic hydrolysis seems to be a promising way to recycle PLA. The different approaches that have led to the discovery of new PLA depolymerizing enzymes are reviewed here. Moreover, an overview of the various factors affecting enzymatic depolymerization of PLA have been done as well as the contribution of enzyme engineering in understanding the essential residues of these enzymes and improving their properties (e.g., thermostability and activity). Finally, enzymatic polymerization and biosynthesis of PLA from lactide or lactic acid have been reviewed to provide an overview of the various biotechnological approaches that could enable PLA to be completely recycled and remade. Depolymerization ; Biotransformation ; Chemistry ; Enzyme ; Organic chemistry ; Biochemistry biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Additive Manufacturing and 3D Printing Technologies
Authors: Albenc Nexha | Stefano Mariani | Kliton Cikalleshi | Thomas Kister | Barbara Mazzolai | Tobias Kraus
Source: Nanoscale (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Sensing relative humidity with a fluorescent seed-like biodegradable flier Plant-inspired soft robots enable distributed environmental monitoring. Fliers, <i>i.e.</i> soft robots that are carried passively by the wind, can be effectively deployed and cover large areas and distances. State-of-the-art fliers for humidity sensing are largely composed of electronic components, which increase cost and generate electronic waste. Here, we introduce self-deployable and biodegradable fliers inspired by natural <i>Ailanthus altissima</i> seeds. These artificial fliers are composed of fluorescent, cellulose-based composites with sensing capabilities. The material is shaped into artificial seeds using scalable 3D extrusion processing. Red-emitting Mn<sup>2+</sup>-doped Er<sup>3+</sup>, Yb<sup>3+</sup>:NaYF<sub>4</sub> nanoparticles in the composite provide a strong optical emission upon excitation at 980 nm wavelength. The cellulose matrix absorbs water, which quenches the intensity of fluorescence of the nanoparticles. Increasing humidity thus changes the color of the fluorescence emission from red to green. We used ratiometric sensing to detect the humidity of the surroundings. Relative humidity ; Humidity ; Fluorescence ; Function (biology) ; Materials science ; Biological system ; Environmental science ; Biology ; Meteorology ; Optics ; Geography ; Physics Polydiacetylene-based materials and applications ; Gas Sensing Nanomaterials and Sensors ; Analytical Chemistry and Sensors
Authors: Khawla Chaoui | Ali Hamidani | Kamel Zanat
Source: International Journal of Hydrogen Energy (article, 2025-09-11)
Field: Materials Science — Materials Chemistry

A novel Janus InN/PtSSe heterostructure for highly efficient overall water splitting via a third-generation Z-scheme: A first-principles study Photocatalysts for water splitting based on two-dimensional (2D) van der Waals heterostructures (vdWHSs) have gained significant attention. However, their energy conversion efficiency remains relatively low. While these materials hold great promise for enabling green and clean energy technologies, unlocking their full potential requires further exploration. In this study, Using first-principles calculations, we design a novel 2D Janus InN/PtSSe vdWHS with two distinct stacking configurations, leveraging the intrinsic dipole of the Janus PtSSe monolayer. The energetic, dynamic, thermal, and mechanical stability of the InN/PtSSe heterostructures is confirmed. Electronic structure analysis, work function evaluation, and charge density redistribution support the Z-scheme charge transfer mechanism and reveal the formation of a built-in electric field from InN to PtSSe. The corrected solar-to-hydrogen ( η STH ′ ) efficiency reaches up to 52%. In addition, we examine the effects of biaxial strain and water pH on band edge potentials, and assess the change in Gibbs free energy for the hydrogen evolution reaction (HER) to evaluate photocatalytic performance. These findings position the InN/PtSSe heterostructure as a promising and stable candidate for next-generation photocatalytic water splitting technologies. • A Janus InN/PtSSe vdW heterostructure is proposed for overall water splitting. • The PtSSe dipole aligns the interfacial field in the heterostructure. • Z-scheme mechanism is confirmed in the InN/PtSSe system. • The corrected solar-to-hydrogen efficiency reaches up to 52%. Janus ; Water splitting ; Heterojunction ; Dipole ; Stacking ; Photocatalytic water splitting ; van der Waals force ; Electric field ; Energy conversion efficiency ZnO doping and properties ; Ga2O3 and related materials ; Perovskite Materials and Applications
Authors: Reza Monjezi | Alexandra Bouriakova | Karen Leus | Pascal Van Der Voort | Dirk Poelman | Geraldine J. Heynderickx | Rino Morent | Joris Thybaut
Source: Industrial & Engineering Chemistry Research (article, 2025-04-01)
Field: Materials Science — Materials Chemistry

Ozone-Assisted Catalytic Alkane Oxidation over Mn/Hydroxyapatite Catalyst at a Precisely-Controlled Total Pressure Ozone-assisted catalytic oxidation (OzCO) and conventional catalytic oxidation (CCO) of alkanes such as propane and methane were investigated over Mn/Hydroxyapatite at 50–450 °C using the innovative LoPOx setup, which enables precise control of the reactor total pressure. Utilizing ozone as the oxidant decreased the required oxidation temperature by up to 300 °C compared to CCO, enabling full propane conversion below 100 °C, with a maximum CO2 selectivity amounting to 85%. Kinetic analysis revealed distinct propane OzCO stages, transitioning from OzCO-driven conversion (<100 °C) to gas-phase ozonation (100–200 °C), followed by gas-phase ozonation and CCO (200–400 °C), and ultimately CCO (>400 °C). A comparative assessment of propane and methane oxidation revealed that, despite the presence of highly reactive oxygen species, the high C–H bond dissociation energy of methane significantly limited its oxidation. Consequently, although the presence of O3 effectively enabled low-temperature propane oxidation, it was insufficient for methane abatement under similar conditions. Catalysis ; Alkane ; Chemistry ; Chemical engineering ; Ozone ; Heterogeneous catalysis ; Inorganic chemistry ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Catalysis and Hydrodesulfurization Studies
Authors: Daniel Ziemiański | Gabriela Chwalik-Pilszyk | Grzegorz Dudzik
Source: Materials (article, 2025-10-07)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Analysis of Stator Material Influence on BLDC Motor Performance Brushless DC (BLDC) motors are increasingly used in industrial applications due to their high efficiency, reliability, and low weight. However, their performance strongly depends on the electromagnetic properties of stator and rotor core materials. This study evaluates six BLDC motor configurations, employing materials such as M19 electrical steel, 1010 low-carbon steel, magnetic PLA, and ABS, and analyzes their impact using FEMM 4.2 finite element simulations. Key electromagnetic characteristics-including flux linkage, Back-EMF, torque, and torque ripple-were compared across configurations. The reference motor with M19 steel stator and 1010 steel rotor achieved ~7 mWb flux linkage, ~39 V pk-pk Back-EMF, and 1.44 Nm torque with ~49% ripple, confirming the suitability of laminated steels for high-power-density designs. Substituting M19 with 1010 steel in the stator reduced torque by less than 10%, indicating material interchangeability with minimal performance loss. By contrast, polymer-based designs exhibited drastic degradation: magnetic PLA yielded only 3.5% of the baseline torque with sixfold ripple increase, while ABS delivered nearly zero torque and >700% ripple. Hybrid configurations improved PLA-based results by 15-20%, though they remained far below ferromagnetic cores. Overall, results demonstrate a nearly linear relationship between material permeability and both flux linkage and Back-EMF, alongside a sharp rise in torque ripple at low permeability. The findings highlight the advantages of ferromagnetic and laminated steel cores for efficiency and stability, while polymer and hybrid cores are limited to lightweight demonstrator applications. Stator ; Torque ; Flux linkage ; Torque ripple ; Rotor (electric) ; Ferromagnetism ; Direct torque control ; Finite element method ; Magnetic flux Magnetic Properties and Applications ; Electric Motor Design and Analysis ; Non-Destructive Testing Techniques