jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: H. Zayermohammadi Rishehri | G.R. Ansarifar | M. Zaidabadi nejad
Source: Nuclear Engineering and Design (article, 2025-04-14)
Field: Materials Science — Materials Chemistry

Neutronic design of a novel small modular reactor based on the dual-cooled accident tolerant fuels using systematic methodology: Fuel assembly and core pattern evaluation via artificial neural network • This study presents the design and optimization of a Small Modular Reactor utilizing Dual-Cooled Accident Tolerant Fuel. • A systematic approach was employed, beginning with the optimization of fuel assembly design. • Neutronic simulations were performed to evaluate power distribution, burnup characteristics, and temperature coefficients . • The results demonstrate that the proposed DC-ATF SMR exhibits favorable safety margins. • Burnup calculations indicate a first core cycle length exceeding 1800 effective full power days. This study investigates the design of a novel Small Modular Reactor (SMR) concept utilizing Dual-Cooled Accident Tolerant Fuel (DC-ATF). The DC-ATF incorporates U 3 Si 2 fuel pellets clad in FeCrAl, enhancing safety and accident tolerance. A systematic approach was employed, beginning with the evaluation of 4000 unique fuel assembly configurations varying the number and arrangement of Integrated Burnable Absorbers (IBAs). Fifty configurations in each category were rigorously simulated using the MCNP code, and the results were used to train Artificial Neural Networks (ANNs) to predict the performance of the remaining assemblies. This approach facilitated the identification of suitable fuel assembly designs for each IBA category. Subsequently, these assemblies were integrated into 55 distinct reactor core configurations, varying the distribution of IBA-containing assemblies within a 37-assembly core arranged in a square lattice. Neutronic simulations were performed to evaluate core criticality, power distribution, burnup characteristics, and temperature coefficients. The results demonstrate that the proposed DC-ATF SMR exhibits favorable safety margins, including negative temperature coefficients (−2 pcm/K for fuel and −33.89 pcm/K for coolant) and acceptable power peaking factors (1.58 at beginning of the cycle). Burnup calculations indicate a first core cycle length exceeding 1800 effective full power days (EFPD), a significant increase compared to conventional UO 2 -fueled SMRs of similar size and output power, which typically achieve around 730–1330 EFPD. This improvement is primarily attributed to the higher uranium density of U 3 Si 2 fuel, enabling increased fissile material loading. Modular design ; Artificial neural network ; Dual (grammatical number) ; Core (optical fiber) ; Nuclear engineering ; Engineering ; Nuclear reactor core ; Inherent safety ; Computer science ; Artificial intelligence Nuclear Materials and Properties ; Nuclear reactor physics and engineering ; Nuclear Physics and Applications
Authors: Krystle Reiss | Roustem Saiakhov | Suman Chakravarti
Source: Chemical Research in Toxicology (article, 2025-02-27)
Field: Chemistry — Spectroscopy

(Q)SAR Approaches to Predict the Extent of Nitrosation in Pharmaceutical Compounds Since their discovery as impurities in numerous pharmaceuticals beginning in 2018, there has been a strong push to predict and prevent the formation of mutagenic nitrosamines. Several experimental methods, particularly the Nitrosation Assay Procedure, have been developed to predict a molecule's susceptibility to nitrosation. Here, we have compiled the results of hundreds of these experiments from the literature to construct two structure-activity relationship models: a statistical model and an expert rule-based model. The statistical model has been built with graph neural networks and was trained on a dataset of 207 nitrogen-containing molecules. This model makes a binary call for each nitrogen center, predicting if it is likely to be nitrosated or not. Conversely, the rule-based model labels each possible nitrosamine product as one of four categories, ranging from "unlikely" to "very likely". It makes this determination based on 15 rules, which cover 12 deactivating (inhibit nitrosation) and 3 activating (favor nitrosation) features that have been drawn from the literature. Both models perform remarkably well, with accuracies of ∼80%. The rule-based model is generally biased toward favoring nitrosation while the statistical model is more likely to classify an amine as un-nitrosatable due to the makeup of the dataset. Using the models together can balance these biases and further improve the reliability of both. Nitrosation ; Chemistry ; Pharmaceutical sciences ; Computational biology ; Combinatorial chemistry ; Pharmacology ; Medicine ; Organic chemistry ; Biology Mass Spectrometry Techniques and Applications ; Crystallography and molecular interactions ; Analytical Chemistry and Chromatography
Authors: Ralf Zimmermann | Mirko Nitschke | Marten Samulowitz | Nicholas R. Dennison | Carsten Werner
Source: Advanced NanoBiomed Research (article, 2025-06-02)
Field: Chemistry — Spectroscopy

Time‐of‐Flight Secondary Ion Mass Spectrometry‐Partial Least Square Regression for Quantifying Interleukin‐8 in Biopolymer Matrices Unraveling the complexity of biomatrices is a persisting challenge in many areas of the life sciences. The detection of soluble signaling molecules—cytokines and growth factors—within multicomponent biopolymer scaffolds is of particular interest as they control important biological processes such as the development of tissues, pathologies, and regeneration. The application of time‐of‐flight secondary ion mass spectrometry (ToF‐SIMS) for the detection of interleukin‐8 (IL‐8), a chemokine involved in inflammation and cancer, is explored within biopolymer matrices of different complexity. To establish the workflow, IL‐8 is embedded with graded mass fractions in thin biopolymer matrices consisting of heparin and/or bovine serum albumin, followed by a comprehensive ToF‐SIMS analysis of the prepared samples. Partial least square regression models are developed and successfully applied to detect IL‐8 mass fractions down to 1 ppm on the basis of the measured ToF‐SIMS spectra. The methodology is successfully applied to detect IL‐8 in Matrigel and poly(ethylene glycol)‐heparin matrices with similar sensitivity. Given the high performance of state‐of‐the‐art SIMS instruments and the increasing power of machine learning algorithms, it is envisioned that the established approach, in combination with other methods, will enable a comprehensive assessment of soluble signaling molecules in (engineered) matrix‐supported 3D cell and organoid cultures. Biopolymer ; Mass spectrometry ; Ion ; Analytical Chemistry (journal) ; Secondary ion mass spectrometry ; Chemistry ; Square (algebra) ; Chromatography ; Mathematics ; Organic chemistry Mass Spectrometry Techniques and Applications ; Ion-surface interactions and analysis ; Diatoms and Algae Research
Authors: Carlos Gonzalez-Galindo | Emilie Duval | Monica Swetha Bosco | Alaa Ibrahim | Marie Auvray | Delphine Naud‐Martin | Florence Mahuteau‐Betzer | Nathalie Gagey‐Eilstein
Source: Sensors and Actuators B Chemical (article, 2025-05-08)
Field: Chemistry — Spectroscopy

A colorimetric supramolecular sensor array for anaesthetic drugs detection and classification The global pharmaceutical industry has experienced significant growth, accompanied by a worrying increase in counterfeit medicines. Substandard medicines pose serious health risks, including poisoning, exacerbation of untreated conditions and mortality, particularly in regions with weak regulatory systems. Anaesthetics, essential to medical care, are particularly vulnerable to supply chain shortages and counterfeiting, highlighting the need for effective authentication strategies. Herein, we propose a colorimetric sensor-array based on a competitive displacement mechanism exploiting the supramolecular host-guest interactions between cucurbit[n]uril macrocycles and cationic multibranched chromogenic dyes. This approach exploits the competition between anaesthetic molecules and host-dye complexes to induce analyte-specific dye colorimetric changes. The resulting optical fingerprints, being a combination of all the signals of the host/dye complexes, processed by machine learning algorithms, allows for the detection, discrimination, and quantification of six anaesthetic molecules. This newly developed array thereby provides a potential tool for addressing issues related to drug counterfeiting and enhancing the reliability of pharmaceutical quality control. • Counterfeiting medicines pose serious health risks in regions with weak regulatory systems • High-throughput and ready-to-use sensor should be developed to detect easily counterfeit medicines • Colorimetric sensor array are versatile tools to address this issue • Supramolecular host-guest-based sensor array are particularly well suited for drugs classification Supramolecular chemistry ; Chemistry ; Combinatorial chemistry ; Nanotechnology ; Chromatography ; Materials science ; Organic chemistry ; Molecule Molecular Sensors and Ion Detection ; Advanced Chemical Sensor Technologies ; Mass Spectrometry Techniques and Applications
Authors: Maha Alshehab | Tana Hernández-Barrueta | Hemiao Cui | Nitin Nitin
Source: Food Research International (article, 2025-06-17)
Field: Chemistry — Analytical Chemistry

Milk fat globules—A natural carrier for exogenous lipophilic bioactives Globules of fat ; Food science ; Chemistry ; Milk fat ; Natural (archaeology) ; Biochemistry ; Biology Chromatography in Natural Products ; Diet, Metabolism, and Disease ; Phytochemicals and Antioxidant Activities
Authors: Siyu Gao | Xingyu Liu | Yiqun Luo | Xiaopeng Wang | Kaiji Zhao | Vincent Chang | Bohdan Schatschneider | Noa Marom
Source: Scientific Data (article, 2025-04-23)
Field: Materials Science — Materials Chemistry

PAH101: A GW+BSE Dataset of 101 Polycyclic Aromatic Hydrocarbon (PAH) Molecular Crystals The excited-state properties of molecular crystals are important for applications in organic electronic devices. The GW approximation and Bethe-Salpeter equation (GW+BSE) is the state-of-the-art method for calculating the excited-state properties of crystalline solids with periodic boundary conditions. We present the PAH101 dataset of GW+BSE calculations for 101 molecular crystals of polycyclic aromatic hydrocarbons (PAHs) with up to ~500 atoms in the unit cell. To the best of our knowledge, this is the first GW+BSE dataset for molecular crystals. The data records include the GW quasiparticle band structure, the fundamental band gap, the static dielectric constant, the first singlet exciton energy (optical gap), the first triplet exciton energy, the dielectric function, and optical absorption spectra for light polarized along the three lattice vectors. The dataset can be used to (i) discover materials with desired electronic/optical properties, (ii) identify correlations between DFT and GW+BSE quantities, and (iii) train machine learned models to help in materials discovery efforts. Excited state ; Exciton ; Band gap ; Phosphorescence ; Triplet state ; Materials science ; Singlet state ; Periodic boundary conditions ; Molecular physics ; Chemistry ; Physics ; Atomic physics ; Condensed matter physics ; Optoelectronics ; Boundary value problem ; Fluorescence ; Optics ; Quantum mechanics Machine Learning in Materials Science ; Organic Electronics and Photovoltaics ; Luminescence and Fluorescent Materials
Authors: Mostafa Mabrouk | Hanan H. Beherie
Source: Journal of Composites and Compounds (article, 2025-06-13)
Field: Chemistry — Inorganic Chemistry

The Evolution and Future Potential of Nanocatalysis: Metal-Organic Frameworks-derived Metal-organic frameworks (MOFs) and their derivatives form an innovative class of materials known for their small pore sizes, lightweight characteristics, and tunable physical and chemical properties. They are well-regarded for their large surface areas and ability to hold substantial quantities. These features render them highly promising for applications in nanocatalysis. This review offers a comprehensive overview of various methods for synthesizing MOFs and their current applications as nanocatalysts, catalyst supports, and membranes in hydrogen production and environmental cleanup. The review addresses the potential advantages and challenges of employing MOFs and related materials as nanoscale catalysts. The aim is to foster their development and provide valuable insights for researchers concentrating on hydrogen generation and environmental remediation. Hydrogen production ; Scale (ratio) ; Current (fluid) ; Production (economics) ; World class Metal-Organic Frameworks: Synthesis and Applications ; Machine Learning in Materials Science ; Nanomaterials for catalytic reactions
Authors: Abdulhaleem Abdulkareem Ahmad | Rongming Chu | Yanqiu Li | Xiao Wang | Ling Li | Peng Zhang
Source: Catalysts (article, 2025-11-03)
Field: Materials Science — Materials Chemistry

Engineered Covalent Organic Frameworks with Green Future for Environmentally Sustainable Production of Hydrogen Peroxide: A Critical Review Hydrogen peroxide (H2O2) is a vital chemical with extensive applications in industries such as agriculture, pharmaceuticals, textiles, water treatment, and food preservation. However, traditional production methods, particularly the anthraquinone process, are energy-intensive, environmentally detrimental, and economically challenging. This review explores the emerging role of covalent organic frameworks (COFs) as sustainable and efficient catalysts for environmentally sustainable generation of H2O2 through photocatalytic and electrocatalytic pathways. COFs, with their tunable porosity, high surface area, and functionalization capabilities, offer unique advantages in enhancing catalytic performance, including improved mass transport, optimized charge transfer, and stabilization of reaction intermediates. Recent advancements in COF-based systems have demonstrated significant improvements in H2O2 yields, driven by innovative designs such as hierarchical pore structures, functional group incorporation, and hybrid composites with conductive materials. Additionally, the integration of COFs into flexible electrode architectures and on-site detection technologies highlights their potential for scalable and practical applications. Despite these advancements, challenges related to catalytic stability, scalability, and industrial integration remain. This review provides a comprehensive overview of the mechanisms, design principles, and performance of COF-based H2O2 generation systems, while identifying future research directions to address existing limitations. By leveraging the unique properties of engineered COFs, this work underscores their transformative potential in advancing sustainable H2O2 production, paving the way for greener and more efficient industrial processes. Environmentally friendly ; Hydrogen production ; Sustainability ; Catalysis ; Surface modification ; Sustainable production ; Sustainable design Covalent Organic Framework Applications ; Advanced oxidation water treatment ; CO2 Reduction Techniques and Catalysts
Authors: Mattia Bartoli | Meltem Babayiğit Cinali | Özlem Duyar Coşkun | Silvia Porporato | Diego Pugliese | Erik Piatti | Francesco Geobaldo | Giuseppe Antonio Elia | Claudio Gerbaldi | Giuseppina Meligrana | Alessandro Piovano
Source: Batteries (article, 2025-07-16)
Field: Materials Science — Materials Chemistry

A Concise Overview of the Use of Low-Dimensional Molybdenum Disulfide as an Electrode Material for Li-Ion Batteries and Beyond The urgent demand for sustainable energy solutions in the face of climate change and resource depletion has catalyzed a global shift toward cleaner energy production and more efficient storage technologies. Lithium-ion batteries (LIBs), as the cornerstone of modern portable electronics, electric vehicles, and grid-scale storage systems, are continually evolving to meet the growing performance requirements. In this dynamic context, two-dimensional (2D) materials have emerged as highly promising candidates for use in electrodes due to their layered structure, tunable electronic properties, and high theoretical capacity. Among 2D materials, molybdenum disulfide (MoS2) has gained increasing attention as a promising low-dimensional candidate for LIB anode applications. This review provides a comprehensive yet concise overview of recent advances in the application of MoS2 in LIB electrodes, with particular attention to its unique electrochemical behavior at the nanoscale. We critically examine the interplay between structural features, charge-storage mechanisms, and performance metrics—chiefly the specific capacity, rate capability, and cycling stability. Furthermore, we discuss current challenges, primarily poor intrinsic conductivity and volume fluctuations, and highlight innovative strategies aimed at overcoming these limitations, such as through nanostructuring, composite formation, and surface engineering. By shedding light on the opportunities and hurdles in this rapidly progressing field, this work offers a forward-looking perspective on the role of MoS2 in the next generation of high-performance LIBs. Molybdenum disulfide ; Molybdenum ; Electrode ; Materials science ; Ion ; Inorganic chemistry ; Environmental science ; Computer science ; Chemistry ; Metallurgy ; Organic chemistry 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: A. S. Abouhaswa | Sevda Saltık | U. Perişanoğlu | Hikmet Budak | Esra Kavaz
Source: Radiation Physics and Chemistry (article, 2025-07-07)
Field: Materials Science — Materials Chemistry

BaF2-doped borosilicate glasses for next-generation radiation shielding and optical applications: A hybrid experimental and computational study Borosilicate glass ; Radiation shielding ; Doping ; Materials science ; Electromagnetic shielding ; Radiation ; Optoelectronics ; Optics ; Composite material ; Physics Radiation Shielding Materials Analysis ; Nuclear materials and radiation effects ; Glass properties and applications
Authors: Bhupendra Mor
Source: Asian Journal of Research and Reviews in Physics (review, 2025-07-30)
Field: Materials Science — Materials Chemistry

Recent Advances in Molybdenum Disulphide and Diselenide (MoS₂/MoSe₂) for Renewable Energy Applications: A Critical Review (2021–2025) This review provides a comprehensive and critical analysis of the recent progress (2021–2025) in the application of molybdenum disulphide (MoS2) and molybdenum diselenide (MoSe2) for renewable energy. We focus on three pivotal areas: electro catalytic hydrogen evolution (HER), photovoltaics (PV), and energy storage. We dissect the key strategies for material enhancement, including Nano structuring, phase and defect engineering, and the design of advanced heterostructures. A central theme is the critical trade-off between enhancing performance metrics—such as catalytic activity, power conversion efficiency, and specific capacity—and ensuring long-term operational stability and scalability. By synthesizing findings from recent literature, we highlight a paradigm shift from single-material systems to complex, multi-component composites where synergistic effects are paramount. We critically evaluate the role of computational screening in accelerating material discovery and identify persistent challenges, including interfacial instability, intrinsic conductivity limitations, and the gap between lab-scale demonstration and industrial viability. The review concludes by outlining key knowledge gaps and proposing high-priority research directions aimed at unlocking the full potential of these versatile 2D materials for a sustainable energy future. Diselenide ; Renewable energy ; Molybdenum ; Molybdenum disulfide ; Nanotechnology ; Materials science ; Engineering ; Metallurgy ; Electrical engineering 2D Materials and Applications ; Advanced Photocatalysis Techniques ; Electrocatalysts for Energy Conversion
Authors: Saurabh Pandey
Source: Journal of Science Innovations and Nature of Earth (article, 2025-03-05)
Field: Chemistry — Inorganic Chemistry

Coordination Polymers: Bridging Inorganic Chemistry and Materials Science Coordination polymers exist at the intersection of inorganic chemistry and materials science. The metal centers and organic ligands are organized into one-, two-, or three-dimensional arrays. Control over their porosity, stability, and reactivity can be achieved through careful modifications of the metal nodes and organic linkers. Recent advancements, including mechanochemical, microwave-assisted, and template-driven methods, have further enhanced the effectiveness of these materials. Their potential applications encompass catalysis, energy storage, sensing, and environmental remediation technologies. However, some challenges remain to be addressed to facilitate their large-scale use in industrial and biomedical sectors. This review not only highlights recent advances in coordination polymers but also presents perspectives for their applications in various fields, contributing to the goal of making these materials green and sustainable. Bridging (networking) ; Chemistry ; Polymer ; Polymer science ; Nanotechnology ; Materials science ; Organic chemistry ; Computer science Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications ; Polyoxometalates: Synthesis and Applications
Authors: Maria Hasan | Szymon Abrahamczyk | Muhammad Aashir Awan | Ondřej Sakreida | Alicja Bachmatiuk | Gražyna Simha Martynková | Karla Čech Barabaszová | Mark H. Rümmeli
Source: Nanomaterials (review, 2025-12-04)
Field: Materials Science — Materials Chemistry

CVD-Engineered Nano Carbon Architectures: Mechanisms, Challenges, and Outlook Graphitic nanomaterials have emerged as foundational components in nanoscience owing to their exceptional electrical, mechanical, and chemical properties, which can be tuned by controlling dimensionality and structural order. From zero-dimensional (0D) quantum dots, carbon nano-onions, and nanodiamonds to one-dimensional (1D) nanoribbons, two-dimensional (2D) nanowalls, and three-dimensional (3D) graphene foams, these architectures underpin advancements in catalysis, energy storage, sensing, and electronic technologies. Among various synthesis routes, chemical vapor deposition (CVD) provides unmatched versatility, enabling atomic-level control over carbon supply, substrate interactions, and plasma activation to produce well defined graphitic structures directly on functional supports. This review presents a comprehensive, dimension-resolved overview of CVD-derived graphitic nanomaterials, examining how process parameters such as precursor chemistry, temperature, hydrogen etching, and template design govern nucleation, crystallinity, and morphological evolution across 0D to 3D hierarchies. Comparative analyses of Raman, XPS, and XRD data are integrated to relate structural features with growth mechanisms and functional performance. By connecting mechanistic principles across dimensional scales, this review establishes a unified framework for understanding and optimizing CVD synthesis of graphitic nanostructures. It concludes by outlining a path forward for improving how CVD-grown carbon nanomaterials are made, monitored, and integrated into real devices so these can move from lab-scale experiments to practical, scalable technologies. Nanomaterials ; Graphene ; Chemical vapor deposition ; Carbon fibers ; Substrate (aquarium) ; Carbon nanotube ; Scalability ; Curse of dimensionality Carbon and Quantum Dots Applications ; Graphene research and applications ; Carbon Nanotubes in Composites