jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Nirma Kumari | Jaywan Chung | Seunghyun Oh | Jeongin Jang | Jongho Park | Ji Hui Son | SuDong Park | Byungki Ryu
Source: Institutional Repositories DataBase (IRDB) (article, 2025-11-12)
Field: Materials Science — Materials Chemistry

Reference compositions for bismuth telluride thermoelectric materials for low-temperature power generation Thermoelectric (TE) technology enables direct heat-to-electricity conversion and is gaining attention as a clean, fuel-saving, and carbon-neutral solution for industrial, automotive, and marine applications. Despite nearly a century of research, apart from successes in deep-space power sources and solid-state cooling modules, the industrialization and commercialization of TE power generation remain limited. Since the new millennium, nanostructured bulk materials have accelerated the discovery of new TE systems. However, due to limited access to high-temperature heat sources, energy harvesting still relies almost exclusively on BiTe-based alloys, which are the only system operating stably near room temperature. Although many BiTe-based compositions have been proposed, concerns over reproducibility, reliability, and lifetime continue to hinder industrial adoption. Here, we aim to develop reference BiTe-based thermoelectric materials through data-driven analysis of Starrydata2, the world’s largest thermoelectric database. We identify Bi0.46Sb1.54Te3 and Bi2Te2.7Se0.3 as the most frequently studied ternary compositions. These were synthesized using hot pressing and spark-plasma sintering. Thermoelectric properties were evaluated with respect to the processing method and measurement direction. The results align closely with the median of reported data, confirming the representativeness of the selected compositions. We propose these as reference BiTe materials, accompanied by transparent data and validated benchmarks. Their use can support the standardization of TE legs and modules while accelerating performance evaluation and industrial integration. We further estimated the performance of a thermoelectric module made from the reference composition, which gives the power output of over 2.51 W and an efficiency of 3.58% at a temperature difference of 120 K. Bismuth telluride ; Thermoelectric generator ; Electricity generation ; Thermoelectric materials ; Thermoelectric effect ; Bismuth Advanced Thermoelectric Materials and Devices ; Advanced Semiconductor Detectors and Materials ; Chalcogenide Semiconductor Thin Films
Authors: Sol Samuels | Chance M. Baxter | Susan R. Atlas
Source: ArXiv.org (preprint, 2025-07-01)
Field: Materials Science — Materials Chemistry

Information encoding in spherical DFT Spherical density functional theory (DFT) is a reformulation of the classic theorems of DFT, in which the role of the total density of a many-electron system is replaced by a set of sphericalized densities, constructed by spherically-averaging the total electron density about each atomic nucleus. In Hohenberg-Kohn DFT and its constrained-search generalization, the electron density suffices to reconstruct the spatial locations and atomic numbers of the constituent atoms, and thus the external potential. However, the original proofs of spherical DFT require knowledge of the atomic locations at which each sphericalized density originates, in addition to the set of sphericalized densities themselves. In the present work, we utilize formal results from geometric algebra -- in particular, the subfield of distance geometry -- to show that for Coulombic systems this spatial information is encoded within the ensemble of sphericalized densities themselves, and does not require independent specification. Consequently, the set of sphericalized densities uniquely determines the total external potential of the system, exactly as in Hohenberg-Kohn DFT. This theoretical result is illustrated through numerical examples for LiF and for glycine, the simplest amino acid. In addition to establishing a sound practical foundation for spherical DFT as applied to Coulombic systems, the extended theorem provides a rationale for the use of sphericalized atomic basis densities -- rather than orientation-dependent basis functions -- when designing classical or machine-learned potentials for atomistic simulation. Basis (linear algebra) ; Density functional theory ; Mathematical proof ; Basis set ; Set (abstract data type) ; Electron density ; Atomic model ; Atomic theory Machine Learning in Materials Science ; Advanced Electron Microscopy Techniques and Applications ; Quasicrystal Structures and Properties
Authors: Oralbay Darmenov | Erbol Oralbaievich Darmenov | Zhuldyz Abilseitkyzy Zhaksybai | Н. В. Исаева | Saken Duisenbaevich Koibakov | Akhmedsadyk Dinara
Source: Engineered Science (article, 2025-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Scanning Electron Microscopy Study of the Elemental Composition of Endothelium in Arterial Atherosclerosis A previously unknown existing fact has been established -high boron content in arterial endothelium (22.14%) in 17 autopsy preparations of various stages of atherosclerosis using scanning electron microscopy.Among 22 elements of the endothelium, a high content of carbon, nitrogen, oxygen has been revealed, the compounds of which with boron exhibit unique properties, possibly explaining the strength, density, hardness, elasticity, shiny smooth layer, and high fluidity of the endothelium.Boron oxide in water releases heat, forms an acid that dissolves in lipids and alcohol, penetrates into cells, and damages them.It is likely that boric acid disrupts the integrity of the endothelium and promotes the "passage" of chemical elements and the formation of atheroma.This assumption helps to reconsider the pathogenesis of arterial atherosclerosis, and possibly its treatment.The compound of boron with hydrogen, their varieties are a source of high energy used as rocket fuel.A hypothesis is proposed that the compound of boron with hydrogen and oxygen is a source of human energy, which has important scientific and practical significance and requires in-depth study.In the calcified stage of atherosclerosis, the content of aluminum, phosphorus and calcium increases 10 times compared to the initial stage. Scanning electron microscope ; Endothelium ; Electron microscope ; Materials science ; Medicine ; Internal medicine ; Physics ; Composite material ; Optics Electron and X-Ray Spectroscopy Techniques
Authors: Beibei Wang | Ling Sun | Shugang Li | Kai Liu | Min Yang | Di Wu | Jinqiu Wang | Fang Geng
Source: Food Quality and Safety (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Autofluorescence-free optical strategy for detection of H2O2 based on persistent luminescence probes Abstract Objectives: Hydrogen peroxide (H2O2) not only is widely used in industrial processes but also participates in many biological reactions. However, excessive levels cause great harm to the human body. Here, we designed a sensitive and autofluorescence-free persistent luminescence (PL) method for H2O2 detection based on persistent luminescence nanoparticles (PLNPs) and a specific chemical reaction. Materials and Methods: A detection probe, PLNPs@MnO2, was constructed by coating the surface of PLNPs with a manganese dioxide (MnO2) shell. The quenched PL of the PLNPs@MnO2 could be turned on by H2O2, and the restored PL was positively correlated with H2O2 in a certain concentration range. Results: The developed method was linear in the range of 0–5 μmol/L with a detection limit of 0.079 μmol/L in solution and a linear response range of 0–1000 μmol/L for naked-eye detection on flat plates. Therefore, the detection system is suitable not only for the traditional solution state but also for naked-eye detection on a flat plate, allowing for rapid inspection on-site in resource-limited areas. The applicability of the developed method was demonstrated by analyzing bottled purified water, milk, and contact lens solution samples for H2O2 with the recoveries of 90.56%–109.73%.Conclusion: This study demonstrates a versatile and reliable persistent luminescence-based strategy for sensitive and visual detection of H2O2, showing great potential for applications in environmental and biological sample analysis. Detection limit ; Autofluorescence ; Naked eye ; Luminescence ; Linear range ; Chemistry ; Contact lens ; Luminescent Measurements ; Hydrogen peroxide ; Materials science ; Photochemistry ; Fluorescence ; Optics ; Chromatography ; Optoelectronics ; Biochemistry Luminescence Properties of Advanced Materials ; Luminescence and Fluorescent Materials ; Nanoplatforms for cancer theranostics
Authors: Hafiz Muhammad Fraz | Kashif Ali | Muhammad Faisal Nadeem | Nasir Ali | Fikadu Tesgera Tolasa
Source: Scientific Reports (article, 2025-11-13)
Field: Materials Science — Materials Chemistry

Predictive modeling of copper iodide properties using graph-theoretical descriptors Metal halides, inorganic compounds formed through the combination of metals and halogens, play a significant role in diverse applications. Copper iodide (CuI, Marshite) stands out as a particularly versatile metal halide with important uses in organic synthesis, semiconductor technology, catalytic processes, and atmospheric modification through cloud seeding. This study employs graph-theoretical approaches to analyze the structural properties of CuI, focusing on degree-based topological indices such as the Zagreb indices, Randić index, harmonic index, Sombor index, and atom-bond connectivity index. We develop regression models to establish relationships between these topological indices and key physicochemical properties of CuI, including heat of formation, molecular weight, and density. The study further presents comprehensive graphical representations through line plots, bar charts, violin plots, and heatmaps to visualize trends and correlations in these properties. Our computational approach provides valuable insights into the structure-property relationships of CuI, offering potential applications in material design and optimization for its various technological uses. Halide ; Copper ; Iodide ; Key (lock) ; Metal ; Quantitative structure–activity relationship Machine Learning in Materials Science ; Copper-based nanomaterials and applications ; Nanocluster Synthesis and Applications
Authors: Qianhe Qi | HE Lu-wu | Hao Ye | Ce Wang | Ping Hu | Yong Liu
Source: Nanomaterials (review, 2025-11-28)
Field: Materials Science — Materials Chemistry

From Bench to Use: The Status of Gamma-Shielding Nanomaterials and the Prospects for Lead-Free Wearables The rapid development of deep-space exploration and crewed missions makes efficient, lightweight, and low-secondary-radiation γ-ray protection in complex cosmic fields a critical materials challenge. Current studies still struggle to simultaneously balance attenuation efficiency, areal density and thickness, flexibility, and shielding against secondary γ rays. Compared with existing reviews that mainly focus on single matrices (especially polymers) or medical lead-based protection, this work targets γ-ray shielding under deep-space and mixed radiation environments, emphasizing multiscale structural designs (multilayer/gradient architectures, micro/nanofiller synergy, and fiber networks) for suppressing secondary γ-rays and outlining composition-structure-morphology-coupled strategies for flexible, wearable, lead-free shields. Recycling and sustainability remain key bottlenecks for practical deployment. Accordingly, this review also summarizes representative Monte Carlo simulation tools and their integration with experiments, and proposes directions for element selection, structural design, and green manufacturing to build design rules and a scale-up roadmap for next-generation lead-free γ-shielding wearables. Electromagnetic shielding ; Key (lock) ; Sustainability ; Wearable computer ; Radiation shielding ; Focus (optics) ; Monte Carlo method ; Work (physics) Radiation Shielding Materials Analysis ; Radiation Therapy and Dosimetry ; Silicone and Siloxane Chemistry
Authors: Tōru Noguchi | Yasuo Bamba | Isao Odaka | Jun Sakurai | Morinobu Endo | Akira Isogai
Source: Polymer Engineering and Science (article, 2025-09-25)
Field: Materials Science — Biomaterials

Improving Abrasion Resistance of Rubber/Nanocellulose Composite Sheets ABSTRACT Nanocellulose materials are promising candidates to partly replace petroleum‐based carbon black (CB) as fillers for rubber composites. This study considers the actual rubber manufacturing process in preparing nanocellulose‐containing and vulcanized (i.e., sulfur‐ or S‐crosslinked) natural rubber (NR) composite sheets. Their abrasion resistance, which is significant in actual applications, in addition to their normal properties, was investigated using S‐crosslinked NR/CB composite sheets as references. The S‐crosslinked NR/CB composite sheets showed higher tensile strengths and abrasion resistance than those of the S‐crosslinked nanocellulose‐containing NR composite sheets prepared under various conditions. However, the peroxide (PO)‐crosslinked NR/nanocellulose composite sheet exhibited higher tensile strengths and higher stress values at 20%, 50%, 100%, and 300% strain than those of the NR/CB composite sheets and an abrasion resistance similar to those of the NR/CB composite sheets. Therefore, the advantages of using nanocellulose as a filler were demonstrated by preparing NR composite sheets via PO‐crosslinking. Pulsed nuclear magnetic resonance is a useful tool for characterizing the network structures of composite sheets at the nano‐level, and the obtained spin–spin relaxation‐related data were well correlated with the macroscopic tensile properties and abrasion resistance of the composite sheets. Composite number ; Natural rubber ; Ultimate tensile strength ; Vulcanization ; Abrasion (mechanical) ; Carbon black ; Filler (materials) Advanced Cellulose Research Studies ; Natural Fiber Reinforced Composites ; biodegradable polymer synthesis and properties
Authors: Michelangelo Domina | Filippo Bigi | Paolo Pegolo | Michele Ceriotti
Source: The Journal of Chemical Physics (article, 2025-10-23)
Field: Materials Science — Materials Chemistry

Representing spherical tensors with scalar-based machine-learning models Rotational symmetry plays a central role in physics, providing an elegant framework to describe how the properties of 3D objects-from atoms to the macroscopic scale-transform under the action of rigid rotations. Equivariant models of 3D point clouds are able to approximate structure-property relations in a way that is fully consistent with the structure of the rotation group by combining intermediate representations that are themselves spherical tensors. The symmetry constraints, however, make this approach computationally demanding and cumbersome to implement, which motivates increasingly popular unconstrained architectures that learn approximate symmetries as part of the training process. In this work, we explore a third route to tackle this learning problem, where equivariant functions are expressed as the product of a scalar function of the point cloud coordinates and a small basis of tensors with the appropriate symmetry. In particular, we show that it is always possible to separate the learning of an equivariant property into learnable scalars and fixed geometric terms built as the maximal coupling of interatomic vectors. We also propose approximations of the general expressions that, while lacking universal approximation properties, are fast, simple to implement, and accurate in practical settings. Equivariant map ; Homogeneous space ; Point cloud ; Symmetry (geometry) ; Symmetry group ; Property (philosophy) ; Scalar (mathematics) ; Simple (philosophy) ; Action (physics) Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Enzyme Structure and Function
Authors: Andrea Usenik | Matija Modrušan | Katarina Leko | Jakov Borovec | Sven Marinac | Lucija Hok | Nikola Cindro | Robert Vianello | Gordan Horvat | Josip Požar | Tomica Hrenar | Vladislav Tomišić
Source: Preprints.org (preprint, 2025-01-16)
Field: Chemistry — Spectroscopy

A Combined Thermodynamic and Computational Study of Alkaline Earth Metal Cations Complexation by a Fluorescent calix[4]arene Receptor Complexation of alkaline earth metal cations with fluorescent tertiary-amide lower-rim calix[4]arene derivative bearing two phenanthridine moieties was studied experimentally (UV spectrophotometry, fluorimetry, isothermal microcalorimetry, NMR spectroscopy) and computationally (classical molecular dynamics and DFT calculations) at 25 °C. The complexation reactions were studied in acetonitrile, methanol, and ethanol, whereby the solvent effect on cation-binding processes was particularly addressed. The complex stability constants and standard reaction thermodynamic quantities (Gibbs energies, enthalpies, and entropies) were determined. The receptor exhibited particularly high affinity towards alkaline earth metal cations in acetonitrile, with peak affinity for Ca2+. The stability of all complexes was significantly lower in ethanol and methanol, where the most stable complex was formed with Sr2+. The decrease in cation-binding abilities was a consequence of the differences in solvation of the reactants and products of the complexation reactions (involving inclusion of the solvent molecule in the calixarene cone), cation charge density, as well as the cation-ligand binding site compatibility. The reactions were enthalpically controlled in acetonitrile, whereas in methanol and ethanol the binding processes were endothermic, and thus entropy driven. The results of 1H NMR measurements, MD simulations, and DFT calculations provided an insight into the structure of the complexes and the corresponding adducts with solvent molecules, as well as on the structural aspects behind the differences in complexation thermodynamics. Due to the significant increase of its fluorescence upon cation binding, the studied calixarene derivative was proven to be a promising luminescent sensor for alkaline earth metal cations. Alkaline earth metal ; Fluorescence ; Chemistry ; Metal ; Inorganic chemistry ; Rare earth ; Calixarene ; Organic chemistry ; Mineralogy ; Molecule ; Physics ; Optics Molecular Sensors and Ion Detection ; Supramolecular Chemistry and Complexes ; Lanthanide and Transition Metal Complexes
Authors: László Lendvai | Virág Luca Bódi | Martin Danko | Petar Sabev Varbanov | Sándor Kálmán Jakab
Source: Macromolecular Materials and Engineering (article, 2025-11-21)
Field: Materials Science — Biomaterials

Successive Mechanical Recycling of Poly(lactic Acid) by Injection Molding: Evolution of Molecular, Thermal, and Mechanical Properties ABSTRACT This study evaluated the changes in the molecular structure, as well as the thermal and mechanical properties of poly‐lactic‐acid (PLA), during successive closed‐loop mechanical recycling through injection molding. Gel permeation chromatographic (GPC) analyses revealed a gradual decrease in molar mass (MM); after ten recycling steps, the MM of PLA was reduced to one‐third of its initial value. According to differential scanning calorimetric (DSC) measurements, both the glass transition temperature and the cold crystallization temperature of PLA decreased, while the crystallization was facilitated by the successive recycling steps. This was ascribed to the improved chain mobility resulting from the reduced MM. Quasi‐static mechanical properties were evaluated using tensile tests, while impact toughness was assessed through Charpy tests. The tensile strength of PLA was not significantly affected by recycling until the fifth recycling step, where it suffered a slight (∼5%) reduction. Meanwhile, Young's modulus, elongation at yield, and impact strength remained approximately the same as the freshly injected sample at that point. However, after ten recycling steps, all analyzed properties declined significantly: Young's modulus by 11%, tensile strength by 68%, elongation at yield by 63%, and impact strength by 30%. Ultimate tensile strength ; Charpy impact test ; Elongation ; Izod impact strength test ; Crystallization ; Toughness ; Differential scanning calorimetry ; Glass transition ; Young's modulus biodegradable polymer synthesis and properties ; Carbon dioxide utilization in catalysis ; Nanocomposite Films for Food Packaging
Authors: Blessed Yahweh | Aniekan M. Ekanem | Nyakno J. George | Kayode Abiodun Oladapo | Joseph Edet | Odelola Oluwatobiloba | S. O. Essang | Esther O. Oduntan | S. S. Naina Mohammed | Abdulhamid Abdulhamid | Burch Ndifon Takim | J. E. Ante | Yohanna Emmanuel
Source: Research Square (preprint, 2025-10-21)
Field: Chemistry — Spectroscopy

From Quantum Metrics to Classical Intelligence: Deep Learning Tc-99m Stability and Decay with Sub-Femtosecond Accuracy Deep learning ; Quantum ; Stability (learning theory) ; Artificial neural network ; Scalability ; Entropy (arrow of time) ; Quantum algorithm ; Quantum network ; Quantum dot Mass Spectrometry Techniques and Applications ; Nuclear physics research studies ; Atomic and Subatomic Physics Research
Authors: Ravindra Kumar Yadav | Sneha Verma | Ramakant Yadav | Akshay Singh | Vaibhav Pandey
Source: International Journal of Forest Animal and Fisheries Research (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Iron Oxide Nanoparticle Genotoxicity, ROS Production, and Epigenetic Alterations: A Comprehensive Review This review provides an overview of the current insights into the genotoxic effects of iron oxide nanoparticles (IONPs), the mechanisms of reactive oxygen species (ROS) production, and the subsequent epigenetic alterations. With the increasing utilization of IONPs in biomedical and industrial sectors, it is imperative to address the potential negative impacts associated with their use. This article consolidates research findings regarding the pathways through which IONPs can cause DNA damage, the generation of ROS via Fenton reactions and alternative mechanisms, and the modifications to the epigenetic landscape, including changes in DNA methylation, histone modifications, and the expression of non-coding RNAs. Furthermore, we explore the physicochemical characteristics that affect IONP toxicity, methodologies for assessing toxicity, regulatory implications, and prospective avenues for future research. A thorough understanding of these mechanisms is essential for the advancement of safer IONP-based technologies while minimizing risks to human health and environmental safety. Genotoxicity ; Epigenetics ; Iron oxide nanoparticles ; Nanoparticle ; Chemistry ; Nanotechnology ; Materials science ; Gene ; Biochemistry ; Toxicity Nanoparticles: synthesis and applications