jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Safoura Nayeb Sadeghi | Sangyeop Lee | Keivan Esfarjani
Source: npj Computational Materials (article, 2025-10-10)
Field: Materials Science — Materials Chemistry

THERMACOND, a code to compute lattice thermal conductivity from harmonic and anharmonic force constants THERMACOND is an open-source software for ab initio calculations of phonon thermal transport in crystalline bulk materials. It optimizes computational efficiency by leveraging the crystal symmetry to solve the linearized phonon Boltzmann transport equation (LPBTE) over the irreducible wedge of the Brillouin zone (IBZ). Brillouin zone integrations of δ functions are handled using the thetrahedron method. The code is written in Fortran90, parallelized using MPI to manage the computational costs associated with large k-point meshes, and is distributed under the GNU public license GPLv3. Here we provide an overview of the program structure and present results for three examples: Germanium (Ge), Germanium Selenide (GeSe), and diamond. Phonon ; Brillouin zone ; Anharmonicity ; Thermal conductivity ; Germanium ; Ab initio ; Wedge (geometry) ; Source code ; Crystal (programming language) Advanced Thermoelectric Materials and Devices ; Thermal properties of materials ; Machine Learning in Materials Science
Authors: Tianyi Lu | Jiang Xue Dong | Yanlei Li | Jingjing Wang | Ming Su | Yajie Fan | Shigang Shen | Zhong Feng Gao
Source: Advanced NanoBiomed Research (article, 2025-08-27)
Field: Materials Science — Materials Chemistry

0D Fluorescent Nanomaterials: Preparation, Properties, and its Antibacterial Applications Currently, the overuse of antibiotics has led to the widespread dissemination of multidrug‐resistant bacteria, making the development of novel antimicrobial agents an urgent scientific challenge. 0D fluorescent nanomaterials (including carbon quantum dots, semiconductor quantum dots, and metal nanoclusters) exhibit outstanding antibacterial performance due to their unique nanoscale size effects, excellent biocompatibility, and remarkable surface‐area effects, positioning them as a promising solution against multidrug‐resistant bacterial infections. This review systematically summarizes the synthesis strategies and characteristic properties of these materials, with a focus on their antimicrobial applications in medical and health care, the food industry, agriculture, and industry. Furthermore, the advantages and current technical limitations of these emerging antimicrobial agents are critically discussed. The aim of this review is to provide a theoretical foundation for the rational design and development of nanoantibacterial materials while facilitating their translational applications in biomedicine. Nanomaterials ; Fluorescence ; Nanotechnology ; Materials science ; Physics Carbon and Quantum Dots Applications ; Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis
Authors: Ville Saarimaa | Markus Virtanen | Pasi Väisänen | Kaisa Laurila
Source: Journal of Coatings Technology and Research (article, 2025-12-16)
Field: Materials Science — Materials Chemistry

Waterborne thin organic coating as a base coat for color coatings: effect of zinc alloy on properties of coated panels Abstract Steels with four different galvanizing coatings (zinc, zinc–aluminum–magnesium, zinc–iron, and zinc–aluminum) were coated with an acrylic thin organic coating and a solventborne polyurethane topcoat, followed by mechanical and water condensation testing. All the coatings passed the standardized mechanical testing (T-bend and impact resistance) and water condensation testing on flat panels (100% RH, 40°C for 1500 h). However, a combined deformation (T-bend at 0 T) and water condensation test (100% RH, 60°C for 48 h) showed differences between the samples. Below the seemingly intact organic coating, zinc and zinc–aluminum coatings showed thinning during deformation, and good early-stage resistance to humidity-induced metal oxidization. Zinc–aluminum–magnesium coating was more brittle, exposing steel, and initiating the galvanic protection process, which, because of Al and Mg content, was less pronounced than for the zinc–iron coating. Ion beam milling combined with high-resolution SEM-EDS provides an unparalleled technique to assess the early-stage degradation mechanisms and facilitates tailoring of more resistant coating systems. Coating ; Polyurethane ; Galvanization ; Zinc ; Condensation ; Corrosion ; Alloy ; Galvanic cell Corrosion Behavior and Inhibition ; Structural Analysis of Composite Materials ; Polymer Science and PVC
Authors: Abhishu Chand | Kyoungtae Kim
Source: Epigenomes (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

The Epigenomic Impact of Quantum Dots: Emerging Biosensors and Potential Disruptors Quantum dots (QDs) have emerged as powerful tools in biomedical applications due to their unique optical and fluorescent properties which enable highly sensitive and multiplexed detection of biomolecules. Particularly in the field of epigenetic research, QDs are utilized as biosensors for monitoring changes in DNA methylation, microRNA (miRNA) expression, and histone modifications, providing a viable alternative to conventional assays. However, increasing evidence also suggests that QDs act as an epigenetic disruptor, altering epigenetic mechanisms and downstream cellular processes. This dual role raises important questions about the safety, reliability, and translational potential of QDs in clinical usage. Therefore, in this commentary we critically evaluate the advances of QD-based epigenetic sensing platforms while also providing insights into QD-based epigenetic dysregulation. We further discuss the current limitations and provide future directions to gain a better understanding of how QDs function to bridge the gap between their diagnostic potential and clinical integration. Epigenetics ; Epigenomics ; microRNA ; Histone ; Quantum dot ; Function (biology) ; DNA methylation Quantum Dots Synthesis And Properties ; Carbon and Quantum Dots Applications ; Epigenetics and DNA Methylation
Authors: Yan Lin | Yanqi Wu | Mupeng Zheng | Bo Wu | Chunlin Zhao | Chaofeng Wu | Ke Wang | Yudong Hou
Source: Nature Communications (article, 2025-12-10)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ultrahigh current output performance in piezoelectric energy harvesters enabled by phase boundary–bandgap synergistic engineering With the rapid expansion of the Internet of Things, piezoelectric energy harvesting has become essential for sustainable self-powered microsystems. However, achieving sufficient output current under operating conditions remains a persistent challenge. Herein, a phase-boundary and bandgap co-engineering strategy is implemented for potassium sodium niobate-based ceramics by incorporating BiFeO<sub>3</sub> into 0.97(K<sub>0.5</sub>Na<sub>0.5</sub>)(Nb<sub>0.96</sub>Sb<sub>0.04</sub>)O<sub>3</sub>-0.03(Bi<sub>0.5</sub>Na<sub>0.5</sub>)<sub>0.85</sub>(Li<sub>0.5</sub>Nd<sub>0.5</sub>)<sub>0.15</sub>ZrO<sub>3</sub>. This induces a rhombohedral-tetragonal phase boundary that establishes nanoscale multiphase coexistence alongside an elevated average polarization displacement, enabling an exceptional piezoelectric coefficient. Simultaneously, ultralow resistivity is achieved through the lower bandgap resulting from BiFeO<sub>3</sub> incorporation. This design achieves ultrahigh current density (50 μA/cm<sup>2</sup>) and power density (860 μW/cm<sup>3</sup>). Atomic-resolution structural analyses reveal that continuous rotation of the polarization vector, promoted by multi-directional polar states and high-density multiscale nanodomains, suppresses polarization anisotropy and domain-wall pinning, thereby synergistically amplifying piezoelectric responses. Concurrently, narrow-bandgap BiFeO<sub>3</sub> doping elevates oxygen-vacancy concentration, lowering the conduction-band minimum and narrowing the bandgap, further reducing resistivity. Piezoelectricity ; Polarization (electrochemistry) ; Current density ; Energy harvesting ; Nanogenerator ; Anisotropy ; Phase boundary ; Doping Multiferroics and related materials ; Ferroelectric and Piezoelectric Materials ; Advanced Sensor and Energy Harvesting Materials
Authors: Yuanming Zhang | Kuo Zhan | Pei-Lin Xin | Yingqi Zhao | Ibrar Alam | Shubo Wang | Aliaksandr Hubarevich | Kai Liu | Xuejin Zhang | Jianan Huang
Source: Nanoscale (article, 2025-12-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Nitrilotriacetic acid functionalized gold nanopillars enable stochastic detection and deep learning analysis of prolines and hydroxyprolines by surface enhanced Raman spectroscopy Proline hydroxylation is crucial for monitoring diseases related to collagen metabolism, analyzing metabolic pathways, and evaluating therapeutic or nutritional outcomes. However, the small differences in the hydroxyl group between prolines (Pro) and hydroxyprolines (Hyp) are challenging for reliable label-free discrimination by surface-enhanced Raman scattering (SERS) based on silver and gold nanoparticles. Adsorption of Pro and Hyp on metal colloids took 72 and 48 hours, respectively, which led to occupation of the colloid surface by Hyp and thus overlapping SERS signals of Hyp against those of Pro. Here, we developed a stochastic SERS method to detect prolines and hydroxyprolines within 30 minutes by functionalizing gold nanopillars with nitrilotriacetic acid (NTA) and nickel ions (Ni<sup>2+</sup>) to form the NTA-Ni structure for reversible and transient binding of Pro/Hyp. By analyzing the SERS time series of NTA-Ni-Pro/Hyp using the event occurrence frequency, we extracted their SERS feature for the study of binding kinetics and quantification with the detection limits down to 0.20 nM for Pro and 0.23 nM for Hyp in mixture. To overcome the signal fluctuation, we developed a one-dimensional convolutional neural network model to identify NTA-Ni-Pro and NTA-Ni-Hyp with high accuracies of 86.9% and 89.6%, respectively. Our study demonstrated a new SERS strategy of hydroxylation detection by combining stochastic sensing and deep learning analysis. The excellent practicality of our method is promising for binding and analyzing post-translational modifications in biofluids for biomedical complex quantitative analysis and early diagnosis of diseases. Nitrilotriacetic acid ; Colloidal gold ; Raman scattering ; Surface-enhanced Raman spectroscopy ; Nanoprobe ; Photobleaching ; Analyte ; Convolutional neural network ; Hydroxylation Gold and Silver Nanoparticles Synthesis and Applications ; Collagen: Extraction and Characterization ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: F.B. Amankeldi | Z.B. Ospanova | K.B. Musabekov | R. Miller Miller
Source: Eurasian Chemico-Technological Journal (article, 2025-12-26)
Field: Chemistry — Organic Chemistry

History of Thermodynamic Models for the Adsorption of Surfactants at Liquid Interfaces Since the fundamental work of Gibbs, many models have been proposed to describe the interfacial properties of adsorbed surfactant layers. The historical models of von Szyszkowski, Langmuir, and Frumkin are presented here together with their advantages and shortcomings. Only during the last few decades have additional adsorption models been developed by Fainerman and co-workers. These models allow describing particular details of surfactants adsorbed at liquid interfaces. They are derived from the fundamental thermodynamic principle of Braun–Le Châtelier and allow us to assume that surfactant molecules may adsorb in different adsorption states or form small two-dimensional aggregates. The most recently discussed multistate model assumes more than two coexisting adsorption states, which has been shown to be particularly suitable for surfactant molecules capable of undergoing conformational changes upon adsorption. The classical models of Langmuir and Frumkin, as well as the newer multistate models, are all of practical importance for the respective types of surfactants. Adsorption ; Pulmonary surfactant ; Work (physics) ; Molecule ; Langmuir Surfactants and Colloidal Systems ; Iron oxide chemistry and applications ; Pickering emulsions and particle stabilization
Authors: Raja Rizwan Hussain
Source: Engineering Technology Open Access Journal (article, 2025-12-22)
Field: Materials Science — Materials Chemistry

Incorporation of Artificial Intelligence in Corrosion Engineering Technology Keywords: Corrosion; Artificial Intelligence; Machine learning; Deep learning; Support vector machines; Artificial Neural Networks Artificial neural network ; Applications of artificial intelligence ; Artificial heart ; Artificial life ; Artificial kidney ; Support vector machine Machine Learning in Materials Science ; Structural Integrity and Reliability Analysis ; Corrosion Behavior and Inhibition
Authors: Robert Szczepaniak | Michał Piątkiewicz | Dominik Gryc | Paweł Przybyłek | Grzegorz Woroniak | J. Piotrowska-Woroniak
Source: Materials (article, 2025-07-28)
Field: Materials Science — Polymers and Plastics

Influence of Mullite and Halloysite Reinforcement on the Ablation Properties of an Epoxy Composite This paper explores the impact of applying a powder additive in the form of halloysite and mullite on the thermal protection properties of a composite. The authors used CES R70 epoxy resin with CES H72 hardener, modified by varying the amount of powder additive. The composite samples were exposed to a mixture of combustible gases at a temperature of approximately 1000 °C. The primary parameters analyzed during this study were the temperature on the rear surface of the sample and the ablative mass loss of the tested material. The temperature increase on the rear surface of the sample, which was exposed to the hot stream of flammable gases, was measured for 120 s. Another key parameter considered in the data analysis was the ablative mass loss. The charred layer of the sample played a crucial role in this process, as it helped block oxygen diffusion from the boundary layer of the original material. This charred layer absorbed thermal energy until it reached a temperature at which it either oxidized or was mechanically removed due to the erosive effects of the heating factor. The incorporation of mullite reduced the rear surface temperature from 58.9 °C to 49.2 °C, and for halloysite, it was reduced the rear surface temperature to 49.8 °C. The ablative weight loss dropped from 57% to 18.9% for mullite and to 39.9% for halloysite. The speed of mass ablation was reduced from 77.9 mg/s to 25.2 mg/s (mullite) and 52.4 mg/s (halloysite), while the layer thickness loss decreased from 7.4 mm to 2.8 mm (mullite) and 4.4 mm (halloysite). This research is innovative in its use of halloysite and mullite as functional additives to enhance the ablative resistance of polymer composites under extreme thermal conditions. This novel approach not only contributes to a deeper understanding of composite behavior at high temperatures but also opens up new avenues for the development of advanced thermal protection systems. Potential applications of these materials include aerospace structures, fire-resistant components, and protective coatings in environments exposed to intense heat and flame. Halloysite ; Mullite ; Materials science ; Composite material ; Composite number ; Epoxy Flame retardant materials and properties ; Polymer Nanocomposites and Properties ; Thermal and Kinetic Analysis
Authors: Zhenhua Shao | Sol Hee Yoon | Jiuwei Lu | Pranav Athavale | Yifan Liu | Jikui Song
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-04-24)
Field: Chemistry — Physical and Theoretical Chemistry

Structural insight into the substrate binding of the AMT complex via an inhibitor-trapped state Abstract N6-adenine (6mA) DNA methylation plays an important role in gene regulation and genome stability. The 6mA methylation in Tetrahymena thermophila is mainly mediated by the AMT complex, comprised of the AMT1, AMT7, AMTP1 and AMTP2 subunits. To date, how this complex assembles on the DNA substrate remains elusive. Here we report the structure of the AMT complex bound to the OCR protein from bacteriophage T7, mimicking the AMT-DNA encounter complex. The AMT1-AMT7 heterodimer approaches OCR from one side, while AMTP1 N-terminal domain, assuming a homeodomain fold, binds to OCR from the other side, resulting in a saddle-shaped architecture reminiscent of what was observed for prokaryotic 6mA writers. Mutation of the AMT1, AMT7 and AMTP1 residues on the OCR-contact points led to impaired DNA methylation activity to various extents, supporting a role for these residues in DNA binding. Furthermore, structural comparison of the AMT1-AMT7 subunits with the evolutionarily related METTL3-METTL14 and AMT1-AMT6 complexes reveal sequence conservation and divergence on the region corresponding to the OCR-binding site, shedding light onto the substrate binding of the latter two complexes. Together, this study suggests a substrate binding-induced open-to-closed conformational transition of the AMT complex, with implications in its substrate binding and processive 6mA methylation. Substrate (aquarium) ; State (computer science) ; Chemistry ; Computer science ; Algorithm ; Biology Chemical Reactions and Mechanisms ; Chemical Reaction Mechanisms ; Lanthanide and Transition Metal Complexes
Authors: Lionel Zoubritzky | François‐Xavier Coudert
Source: ChemRxiv (preprint, 2025-09-04)
Field: Materials Science — Materials Chemistry

CrystalNets: a web app for topology determination of crystalline structures Because topology plays a key role in many chemical and physical properties of materials, identification of topology from crystalline structures is a common and important task in materials science. We present here a new web application, CrystalNets, whose user-friendly interface allows scientists to identify and visualize the topology of crystals from their atomic structure in CIF format. The software has a lot of options to customize its features, such as detection of bonding, choice of clustering model, type of materials (inorganic, hybrid, etc). It has a default mode with powerful heuristics, and allows the user to easily visualize and check the topology detected against the full structure. We also improved the underlying CrystalNets.jl Julia library, including a systematic algorithm to handle the complex case of unstable nets. Topology (electrical circuits) ; Computer science ; World Wide Web ; Mathematics ; Combinatorics Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; X-ray Diffraction in Crystallography
Authors: Yihao Shen | Z. Zhao | Ming Zhang | Guilin Yin | Yurong Liu | Jingwei Li | Xuwen Liu
Source: Shock and Vibration (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Advances in Novel Structures and Materials for Shaped Charge Liners As a core component of shaped charges, the liner’s structural and material properties are crucial for overcoming traditional technological limitations and enhancing the cumulative effect in applications involving civil explosives and resource extraction. This field presents broad application prospects. This paper systematically reviews research advances in liner structural design and material systems. Structurally, it focuses on innovative mechanisms and performance optimization in traditional single‐geometry liners, combined liners, and multilayer liners. Material‐wise, it covers breakthroughs in jet formation, penetration behavior, and damage effects achieved using liners made of monolithic metal, alloys, energetic materials, and other composites. Key scientific issues regarding jet performance enhancement, energy transfer optimization, and damage effect amplification are thoroughly examined. The study provides theoretical support for structural innovation and material development in next‐generation high‐damage liners while pioneering innovative applications in the shaped charge domain. Shaped charge ; Explosive material ; Field (mathematics) ; Structural material ; Jet (fluid) ; Charge (physics) ; Energy transfer High-Velocity Impact and Material Behavior ; Energetic Materials and Combustion ; Structural Response to Dynamic Loads
Authors: Cristian Dan Pavel | Carmen Lidia Chițescu | Oana-Maria Dragostin | Lorena Dediu | Iuliana Aprodu | Ancuţa Dinu Iacob | Rodica Vatcu | Alexandra-Simona Zamfir | C Zamfir
Source: Medicina (article, 2025-12-22)
Field: Materials Science — Materials Chemistry

Evaluation of Oxidative Stress and Antioxidant Effects of Methylxanthines in Adult Zebrafish Exposed to Zinc Oxide Nanoparticles (ZnO-NPs) <i>Background and Objectives:</i> Oxidative stress plays a central role in numerous pathological and toxicological processes, and in vivo investigations are essential for understanding integrated systemic responses. Methylxanthines have been reported to modulate redox homeostasis through multiple mechanisms, but their effects in aquatic vertebrate models under metal nanoparticle-induced oxidative stress remain poorly characterized. <i>Materials and Methods:</i> In the present study, adult zebrafish were exposed for 15 days to ZnO nanoparticles (0.69 mg/L) as a pro-oxidant model, and to methylxanthines (caffeine, theobromine, theophylline; 50 mg/L). Oxidative stress biomarkers were assessed by measuring the levels of glutathione peroxidase 1 (GPx1), catalase (CAT), superoxide dismutase (SOD), and reduced glutathione (GSH) in whole-body homogenates using ELISA. Complementary molecular docking was performed to investigate methylxanthine-enzyme interactions. <i>Results:</i> The most substantial change was observed for SOD level, which significant increased compared to the control group (from 0.122 to 1.090 ng/g; <i>p</i> = 0.001), followed by CAT, which rose from 38.3 pg/g to 100.8 pg/g; <i>p</i> = 0.001), and GPX1 which increased from 84.3 pg/g to 142.2 pg/g; <i>p</i> = 0.011). In parallel, GSH levels decreased by 58.7% (<i>p</i> = 0.001). Co-exposure to methylxanthines significantly modulated the ZnO-NPs exposure response, by mitigating the increase in antioxidant enzyme levels and restoring glutathione. Among the tested compounds, theobromine exerted the strongest protective effect on GPx1 and GSH and caffeine primarily influenced CAT and SOD, whereas theophylline showed overall weaker responses. The molecular docking investigation indicated that all tested methylxanthines can attach to different cavities of the antioxidant enzymes. Theophylline and theobromine established hydrogen bonds and π-stacking interactions with the interfacing amino acids, potentially contributing to the modulation of enzymes stabilization and function under physiological conditions. <i>Conclusions:</i> ZnO-NPs trigger a robust systemic response in zebrafish, whereas methylxanthines display distinct compound-specific modulating effects. Theobromine ; Oxidative stress ; Antioxidant ; Glutathione ; Superoxide dismutase ; Glutathione peroxidase ; Theophylline ; Catalase Nanoparticles: synthesis and applications ; Zebrafish Biomedical Research Applications ; Environmental Toxicology and Ecotoxicology