jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yanjie Hu | Cong Zhou
Source: International Journal of Structural Stability and Dynamics (article, 2025-06-13)
Field: Materials Science — General Materials Science

Hybrid Effect of Carbon Nanotubes and Graphene Nanoplatelets on Dynamic Response of Saturated Porous Cylindrical Shells This study investigates the influence of carbon nanotube (CNT) and graphene nanoplatelets (GNP) hybrid materials on the dynamic response of three-layer functionally graded porous cylindrical thick shells. In response to the landslide risk and dynamic stability issues faced in tunnel construction under complex geological conditions, such as the Baise North Ring Road Tunnel Section 2, Shiziling Tunnel, a lightweight anti-deformation structure design method based on nanomaterial reinforcement is proposed. Characterization of the properties of nanocomposites is provided using the Halpin-Tsai micro mechanical model, combined with the third-order shear deformation theory and the Pasternak elastic foundation model, and the motion equations of porous cylindrical shells under dynamic loads are established. The Navier analytical method is used to systematically analyze the control mechanism of pore fluid pressure (Skempton number), materials distribution (CNT/GNP volume fraction), geometric parameters, and foundation interactions on the dynamic stability of the structure. The numerical results show that the CNT/GNP hybrid effect can significantly improve porous shells’ compressive strength and energy dissipation capacity. Its optimized functional gradient design can effectively adapt to non-uniform geological loads. Regulating the pore displacement mode and elastic foundation parameters can reduce the risk of landslides caused by rock and soil deformation during construction. The study further verified the advantage of nano-hybrid materials in maintaining structural integrity under dynamic loads, providing the theoretical basis for the design of support structures for complex geological tunnels such as Shiziling Tunnel, and filling the gap in the existing literature on the dynamic response of nanocomposite materials porous shell and elastic foundation coupling. Materials science ; Carbon nanotube ; Graphene ; Porosity ; Porous medium ; Composite material ; Carbon fibers ; Nanotechnology ; Composite number Material Properties and Applications ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry ; Elasticity and Wave Propagation
Authors: Huang, Qingyao | Szklarczyk, Damian | Oehninger, John Rudolf Raymond | von Mering, Christian
Source: Universität Zürich, ZORA (article, 2025-11-03)
Field: Chemistry — Spectroscopy

PaxDb v6.0: reprocessed, LLM-selected, curated protein abundance data across organisms Proteomics captures the biological and functional state of cells, condensing complex molecular information into quantitative measurements, yet the reuse of public mass spectrometry (MS) data is impeded by heterogeneous processing and incomplete metadata, limiting its potential to generate new biological insights. These issues restrict reproducibility and cross-study integration, underscoring the need for standardized, high-coverage reference resources. PaxDb addresses this by providing a protein abundance reference at organism- and tissue-level, for the healthy, wild-type state. The v6.0 release integrates 1639 datasets from 392 species, nearly doubling coverage since v5.0, with expanded representation across all kingdoms of life. A new end-to-end MS data processing pipeline enables consistent re-analysis from raw files using the FragPipe framework, integrating standardized metadata, orthology mappings, and protein-protein interaction-based quality scoring. To our knowledge, this is the first large-scale, unbiased, automated reprocessing of public MS data, including links to metadata. We further developed large-language model ensemble classifiers to semi-automate the curator-selection of relevant ProteomeXchange (PX) projects, as well as a user-facing tool for peptide-level abundance calculation, dataset scoring, and direct comparison with PaxDb reference data. The updated database is available at https://www.pax-db.org. Pipeline (software) ; Raw data ; Limiting ; Reference data ; Reuse ; Data quality ; Representation (politics) ; External Data Representation Advanced Proteomics Techniques and Applications ; Mass Spectrometry Techniques and Applications ; Biotin and Related Studies
Authors: L. Siddharth | Jianxi Luo
Source:  (preprint, 2025-02-07)
Field: Materials Science — Materials Chemistry

Knowledge of Technological Artefacts: Investigating the Linguistic and Structural Foundations Design and innovation processes primarily generate knowledge upon retrieving and synthesising knowledge of existing artefacts. Understanding the basis of knowledge governing these processes is essential for theoretical and practical advances, especially with the growing inclusion of Large-Language Models (LLMs) and their generative capabilities to support knowledge-intensive tasks. In this research, we analyse a large, stratified sample of patented artefact descriptions spanning the total technology space. Upon representing these descriptions as knowledge graphs, i.e., collections of entities and relationships, we investigate the linguistic and structural foundations through frequency distribution and motif discovery approaches. From the linguistic perspective, we identify the generalisable syntaxes that show how most entities and relationships are constructed at the term level. From the structural perspective, we discover motifs, i.e., statistically dominant 3-node and 4-node subgraph patterns, that show how entities and relationships are combined at a local level in artefact descriptions. Upon examining the subgraphs within these motifs, we understand that artefact descriptions primarily capture the design hierarchy of artefacts. We also find that natural language descriptions do not capture sufficiently precise knowledge at a local level, which can be a limiting factor for relevant innovation research and practice. Moreover, our findings are expected to guide LLMs in generating knowledge pertinent to domain-specific design environments, to inform structuring schemes for future knowledge management systems, and to advance design and innovation theories on knowledge synthesis. Structuring ; Computer science ; Hierarchy ; Knowledge management ; Domain knowledge ; Perspective (graphical) ; Data science ; Artificial intelligence ; Business Machine Learning in Materials Science ; Design Education and Practice
Authors: Fengbei Liu | Renxian Li | Huan Tang | Li Xiao | Zhe Wang | Bing Wei | F.G. Mitri
Source:  (article, 2025-11-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Scattering characteristics of a perfect electromagnetic conductor (PEMC) cylinder in a lossy dielectric medium A comprehensive theoretical understanding of advanced optical materials, such as Perfect Electromagnetic Conductors (PEMCs), is essential for the development of next-generation photonic devices. However, previous analytical models have largely been restricted to idealized, lossless host media, neglecting the dissipative effects present in many realistic environments. To address this gap, we present a rigorous analytical formalism to investigate the scattering and absorption characteristics of an infinitely long PEMC cylinder immersed in a lossy dielectric medium. The analysis is systematically conducted for both TM and TE-polarized plane wave illuminations. By decomposing the efficiencies into their co- and cross-polarized contributions, we reveal the intricate interplay between the scattering channels and a strong, asymmetric polarization-dependent response. A key finding is the confirmation that for the ideal lossless PEMC scatterer, the net absorption efficiency is numerically zero, a result achieved through a precise, complementary cancellation between co- and cross-polarized absorption components that validates the energy conservation of our framework. This work not only delivers a foundational modeling tool for PEMCs in realistic settings, but also provides critical physical insights that can inform the design of polarization-sensitive optical components. Lossy compression ; Lossless compression ; Scattering ; Dissipative system ; Conductor ; Electrical conductor ; Dielectric ; Electromagnetic radiation ; Conservation of energy ; Plane wave Metamaterials and Metasurfaces Applications ; Plasmonic and Surface Plasmon Research ; Photonic Crystals and Applications
Authors: Evgeny Markhasin
Source: ArXiv.org (preprint, 2025-05-18)
Field: Materials Science — Materials Chemistry

LLM Context Conditioning and PWP Prompting for Multimodal Validation of Chemical Formulas Identifying subtle technical errors within complex scientific and technical documents, especially those requiring multimodal interpretation (e.g., formulas in images), presents a significant hurdle for Large Language Models (LLMs) whose inherent error-correction tendencies can mask inaccuracies. This exploratory proof-of-concept (PoC) study investigates structured LLM context conditioning, informed by Persistent Workflow Prompting (PWP) principles, as a methodological strategy to modulate this LLM behavior at inference time. The approach is designed to enhance the reliability of readily available, general-purpose LLMs (specifically Gemini 2.5 Pro and ChatGPT Plus o3) for precise validation tasks, crucially relying only on their standard chat interfaces without API access or model modifications. To explore this methodology, we focused on validating chemical formulas within a single, complex test paper with known textual and image-based errors. Several prompting strategies were evaluated: while basic prompts proved unreliable, an approach adapting PWP structures to rigorously condition the LLM's analytical mindset appeared to improve textual error identification with both models. Notably, this method also guided Gemini 2.5 Pro to repeatedly identify a subtle image-based formula error previously overlooked during manual review, a task where ChatGPT Plus o3 failed in our tests. These preliminary findings highlight specific LLM operational modes that impede detail-oriented validation and suggest that PWP-informed context conditioning offers a promising and highly accessible technique for developing more robust LLM-driven analytical workflows, particularly for tasks requiring meticulous error detection in scientific and technical documents. Extensive validation beyond this limited PoC is necessary to ascertain broader applicability. Workflow ; Context (archaeology) ; Task (project management) ; Mindset ; Identification (biology) ; Reliability (semiconductor) Machine Learning in Materials Science ; Scientific Computing and Data Management ; Biomedical Text Mining and Ontologies
Authors: Sivasakthya Mohan | Deji Akinwande | Kenneth M. Liechti
Source: International Journal of Solids and Structures (article, 2025-02-14)
Field: Materials Science — Materials Chemistry

Tensile and shear interactions for graphene grown on sapphire Materials science ; Graphene ; Sapphire ; Shear (geology) ; Ultimate tensile strength ; Composite material ; Structural engineering ; Nanotechnology ; Engineering ; Physics ; Optics Graphene research and applications ; Carbon Nanotubes in Composites ; Force Microscopy Techniques and Applications
Authors: Yinan Zhu | Haiyan Hu | Baichen Yang | Qianyi Huang | Qian Zhang | Wei Li
Source: IEEE Transactions on Mobile Computing (article, 2025-06-20)
Field: Chemistry — Analytical Chemistry

FreshSpec: Sashimi Freshness Monitoring With Low-Cost Multispectral Devices Monitoring sashimi freshness, <italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">i</i>.<italic xmlns:mml="http://www.w3.org/1998/Math/MathML" xmlns:xlink="http://www.w3.org/1999/xlink">e</i>., histamine levels, in showcases poses a critical challenge for sushi restaurants and fresh food stores. Current histamine monitoring methods involve labor-intensive chemical experiments or expensive devices, making affordable on-site monitoring difficult. This paper proposes FreshSpec, a low-cost and automatic spectral imaging system capable of precisely monitoring histamine levels in sashimi with minimal human intervention. The low concentration of histamine, combined with the potential for other ingredients to mask its spectral characteristics, complicates precise histamine level predictions using coarse or redundant spectral data from low-cost devices. To address this issue, FreshSpec employs an innovative feature- wise spectral reconstruction (SR) framework that effectively eliminates irrelevant and redundant data while preserving critical histamine-related spectral features. Specifically, we redefine the SR reconstruction target by utilizing features derived from the encoder of the spectral foundation model that is enhanced to focus on histamine-related spectral features. Furthermore, inspired by the monotonic accumulation properties of histamine over time, we propose a histamine regression model with unsupervised continual adaptation to new sashimi samples during practical deployment. Experimental results from 240 samples of salmon, tuna, and snapper demonstrate that FreshSpec achieves an R2 of 0.9319 and an RMSE of 3.101 mg/100 g, comparable to laboratory spectral imaging systems, while outperforming baseline schemes with a 46.95% RMSE reduction and a 0.1631 R2 improvement. Computer science ; Multispectral image ; Computer vision Spectroscopy and Chemometric Analyses
Authors: Zhaofeng Wang | Jiean Chen | Shisheng Huang | Donghong Duan | Jilong Luo
Source: Research Square (preprint, 2025-11-04)
Field: Chemistry — Organic Chemistry

Harnessing PV-Oxirene for the Modular Synthesis of a-Oxy Carbonyls Regioselectivity ; Modular design ; Carbene ; Acylation ; Chemical biology ; Chemical synthesis Cyclopropane Reaction Mechanisms ; Metal-Catalyzed Oxygenation Mechanisms ; Synthetic Organic Chemistry Methods
Authors: Gamze Özdemir | Bülent Dede
Source: Journal of Advanced Research in Natural and Applied Sciences (article, 2025-12-31)
Field: Chemistry — Inorganic Chemistry

Multi-Enzyme Mimicry by Dinuclear Transition Metal Complexes with Oxime Ligand This study focuses on the comparative evaluation of the catalase-, catecholase-, and phenoxazinone synthase-like activities of six dinuclear oxime-based metal(II) complexes containing Mn(II), Fe(II), Co(II), Ni(II), Cu(II), and Zn(II) ions. The enzymatic models were investigated spectrophotometrically under ambient conditions using hydrogen peroxide, 3,5-di-tert-butylcatechol (3,5-DTBC), and 2-aminophenol as substrates, respectively. Among all the complexes, the Cu(II) complex exhibited superior catalytic efficiency in all three models, demonstrating the highest molecular oxygen (O2) release in the catalase assay and the fastest oxidation rates in both catecholase and phenoxazinone synthase reactions. Mn(II) and Co(II) complexes followed with moderately high activities, while Ni(II) and Zn(II) derivatives showed significantly lower catalytic responses due to their limited redox flexibility. The variation in rate constants and oxygen evolution profiles highlighted distinct structure–activity relationships in each case. These findings reveal that while no single complex was universally dominant across all assays, Cu(II)-based systems displayed the most consistent and effective biomimetic behavior overall. This work highlights the versatility of oximebridged dinuclear complexes as functional mimics of oxidoreductase enzymes and their potential applications in the field of bioinspired catalysis. Catalysis ; Oxime ; Transition metal ; Ligand (biochemistry) ; Redox ; Mimicry ; Oxygen ; Enzyme Metal-Catalyzed Oxygenation Mechanisms ; Enzyme-mediated dye degradation ; Metal complexes synthesis and properties
Authors: Hui Wang | Xinyue Wu | Mingjun Ji | Shengyu Dai
Source: Journal of Polymer Science (article, 2025-08-11)
Field: Chemistry — Organic Chemistry

Effect of Interactions Between the Ligand Distal Group and Cocatalyst in Nickel( <scp>II</scp> )‐Catalyzed Ethylene Polymerization ABSTRACT The effects of ligand distal substituents on nickel(II)‐catalyzed ethylene polymerization were investigated using bulky α‐diimine Ni(II) catalysts ( Ni1–Ni4 ). para ‐Methoxy‐substituted catalysts ( Ni2–Ni3 ) produced polyethylene with broadened molecular weight distributions and higher melting temperatures (64°C–109°C) compared to unsubstituted analogues, suggesting potential interactions between the methoxy groups and the cocatalyst. However, the steric influence of adjacent methyl groups in Ni2 may partially suppress these interactions, as evidenced by its higher branching density. Replacing methyl backbones with acenaphthyl ( Ni4 ) reduced steric inhibition, leading to improved catalytic activity and thermal stability. Temperature‐dependent studies demonstrated that distal substituents enhance the thermal stability of these diarylmethyl‐based Ni(II) catalyst's activity. A proposed mechanism involving Al–O (alkyaluminium‐methoxy group) interactions suggests that para‐methoxy groups increase axial steric hindrance, slowing chain propagation and broadening molecular weight distribution. Steric effects ; Catalysis ; Chemistry ; Ethylene ; Polymerization ; Polymer chemistry ; Branching (polymer chemistry) ; Ligand (biochemistry) ; Thermal stability ; Nickel ; Polyethylene ; Electronic effect ; Diimine ; Photochemistry ; Organic chemistry ; Polymer Organometallic Complex Synthesis and Catalysis ; Carbon dioxide utilization in catalysis ; Catalytic Alkyne Reactions
Authors: Zohaib Siddiqi | Brooks A. Abel
Source: ChemRxiv (article, 2025-08-20)
Field: Materials Science — Biomaterials

Chemically Circular Poly(orthoester) Elastomers via Immortal Cationic Ring-Opening Polymerization Synthetic polymers present a unique challenge: while essential to modern life and produced on a global scale exceeding 400 Mt scale annually, their detrimental ecological impact warrants an urgent response to develop more sustainable solutions. Poly(orthoesters) are a promising yet underutilized class of degradable polymers with demonstrated utility in drug release applications; however, challenges in their synthesis have hindered further study of their potential as deconstructable plastics. Herein, we report the first example of a molecular weight-controlled synthesis of a poly(orthoester) (up to Mn = 149 kDa) by cationic ring-opening polymerization of a spirocyclic orthoester monomer. The simultaneous high reactivity and coordinating nature of the orthoester monomer posed significant challenges, necessitating the development of a tridentate halogen bond donor catalyst to selectively promote reversible-deactivation polymerization while suppressing undesired monomer activation. Mechanistic studies revealed that the immortal nature of the polymerization enables molecular weight control, with chain livingness maintained despite irreversible termination reactions, owing to degenerative chain transfer through the poly(orthoester) backbone. The demonstrated scalability, controlled degradation, quantitative chemical recycling to monomer, and tunable material properties highlight poly(orthoesters) as a promising platform for the development of sustainable, circular, and high-performance plastics. Orthoester ; Cationic polymerization ; Elastomer ; Ring-opening polymerization ; Polymerization ; Polymer chemistry ; Ring (chemistry) ; Materials science ; Polymer science ; Polymer ; Chemistry ; Composite material ; Organic chemistry biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Silicone and Siloxane Chemistry
Authors: Amina Ndlovu | David Okoro
Source: International Journal of Emerging Trends in Chemistry (IJETC) (article, 2025-06-28)
Field: Materials Science — Biomaterials

Development of Smart Polymers: A Chemistry Perspective on Stimuli-Responsive Materials Smart polymers, also known as stimuli-responsive polymers, have emerged as a transformative class of materials capable of undergoing significant and reversible physical or chemical changes in response to external stimuli such as temperature, pH, light, and electric or magnetic fields. This research paper presents a comprehensive overview of the development of smart polymers from a chemistry perspective, emphasizing their synthesis, characterization, and the mechanisms underlying their responsiveness. The review highlights recent advances in the design of smart polymers, including their functionalization and applications in fields ranging from biomedical engineering to environmental science. Methodological approaches for synthesizing these materials and evaluating their responsiveness are discussed in detail. Furthermore, the paper explores the potential of smart polymers for future technological innovations, challenges in their development, and directions for future research. This study contributes to the understanding of the chemical foundations that enable the intelligent behavior of these polymers, supporting their expanded application in advanced materials science. Perspective (graphical) ; Nanotechnology ; Chemistry ; Cognitive science ; Computer science ; Materials science ; Psychology ; Artificial intelligence biodegradable polymer synthesis and properties
Authors: Satyawati S. Joshi
Source: Medical Research Archives (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Effect of Synthetic Routes on Physicochemical Properties and Biomedical Applications of Zinc Oxide Nanomaterials and Quaternary Ammonium Compounds ZnO has acquired a large amount of attention due to its immense potential for fundamental studies regarding effects of morphology, dimensionality, and size dependent physical and chemical properties as well as their variety of applications. In the studies of nanomaterials, it has been observed that the size and shape of a nanomaterial depends on the nature of the stabilizer, i.e. surfactant, ligand, polymer to salt ratio, reaction temperature and time. The synthetic method applied also plays a role. The synthetic methods discussed in this review explain how the properties, morphology changes, affect the size, shape, and activity of ZnO nanomaterial. Especially, the electrochemical method has not been used so far. Its advantages are described. Recent advances in research on biomedical applications using ZnO indicate its potentiality as an anticancer, antidiabetic drug. Biocides, primarily those containing quaternary ammonium compounds, are heavily used in hospital environments, and various industries (food, water, cosmetic, etc). Quaternary ammonium compounds ultimately reach the environment via waste water and may remain there for a long time, due to their poor biodegradability. The potential implications of use in the emergence of antibiotic resistance have been paid little attention. This review also discusses the significance of quaternary ammonium compounds in biomedical applications. We have used tetra alkyl quaternary ammonium salt as capping agent and as a supporting electrolyte in the synthesis of ZnO NPs by electrochemical method. This method produces fine ZnO particles in the pure form. Combination of ZnO, quaternary ammonium compounds and use of electrochemical synthesis method may help in developing a new strategy towards sensing and drug delivery applications. The versatile use of quaternary ammonium compounds has been reported, their risk factors must be taken into account while choosing the compounds. Although ZnO NPs are proven to be a future potential, their toxicity is the main concern and more in-depth understanding should be developed. Understanding of cellular and molecular pathways and clinical trials will be required in future. Nanomaterials ; Ammonium ; Zinc ; Materials science ; Nanotechnology ; Quaternary ; Oxide ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Geology Chemical Synthesis and Reactions ; Advanced Nanomaterials in Catalysis ; Metal-Organic Frameworks: Synthesis and Applications