jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wenqian Yu | Shengnan Yue | Minghe Yang | Masahiro Hashimoto | Panpan Liu | Li Zhu | Wangjing Xie | Travis E. Jones | Marc‐Georg Willinger | Xing Huang
Source: Nature Communications (article, 2025-02-27)
Field: Materials Science — Materials Chemistry

Operando TEM study of a working copper catalyst during ethylene oxidation Active catalysts are typically metastable, and their surface state depends on the gas-phase chemical potential and reaction kinetics. To gain relevant insights into structure-performance relationships, it is essential to investigate catalysts under their operational conditions. Here, we use operando TEM combining real-time observations with online mass spectrometry (MS) to study a Cu catalyst during ethylene oxidation. We identify three distinct regimes characterized by varying structures and states that show different selectivities with temperature, and elucidate the reaction pathways with the aid of theoretical calculations. Our findings reveal that quasi-static Cu<sub>2</sub>O at low temperatures is selective towards ethylene oxide (EO) and acetaldehyde (AcH) via an oxometallacycle (OMC) pathway. In the dynamic Cu<sup>0</sup>/Cu<sub>2</sub>O oscillation regime at medium temperatures, partially reduced and strained oxides decrease the activation energies associated with partial oxidation. At high temperatures, the catalyst is predominantly Cu<sup>0</sup>, partially covered by a monolayer Cu<sub>2</sub>O. While Cu<sup>0</sup> is extremely efficient in dehydrogenation and eventual combustion, the monolayer oxide favors direct EO formation. These results challenge conclusions drawn from ultra-high vacuum studies that suggested metallic copper would be a selective epoxidation catalyst and highlight the need for operando study under realistic conditions. Copper ; Ethylene ; Catalysis ; Materials science ; Chemical engineering ; Chemistry ; Metallurgy ; Organic chemistry Catalytic Processes in Materials Science ; Electrocatalysts for Energy Conversion ; Catalysis and Oxidation Reactions
Authors: Ching‐Tien Chen | Anna Sviripa | Sandeep Verma | Christopher Paolucci | David W. Flaherty
Source: ACS Catalysis (article, 2025-01-09)
Field: Materials Science — Materials Chemistry

Reactions of Surface Peroxides Contribute to Rates and Selectivities for C<sub>2</sub>H<sub>4</sub> Epoxidation on Silver Partial oxidation of ethylene over silver catalysts produces more than 30 million metric tons of ethylene oxide (EO) annually. However, the form of active silver surfaces, reactive oxygen species, and dominant pathways of this chemical reaction remains controversial despite decades of research. Here, we use <i>operando</i> Raman spectroscopy and transient kinetic measurements to demonstrate that higher coverages of peroxide species, present only upon Ag oxide surfaces that form <i>in situ</i>, correlate with greater selectivities to EO. <i>Ab initio</i> calculations reveal that the reconstructed Ag oxides preferentially stabilize diatomic oxygen species (peroxide and superoxide) under relevant conditions, and these species contribute to the selective formation of EO. The dominant reaction pathways change with surface coverages; however, bound O<sub>2</sub> consistently activates by reaction with C<sub>2</sub>H<sub>4</sub>, and products form subsequently through peroxo- and oxometallacycle surface complexes. Taken together, density functional theory calculations and kinetic and transient experimental measurements show that the formation of peroxide intermediates requires oxidation of the Ag surface (via subsurface oxygen), and an increase in surface peroxides coincides with the highest EO selectivity for the unpromoted Ag catalyst. These findings suggest that the promoters ubiquitous for ethylene epoxidation (e.g., chlorine, transition metals, and alkali metals) may succeed by oxidation of Ag and increasing coverages of peroxides at industrial conditions. Catalysis ; Chemistry ; Peroxide ; Inorganic chemistry ; Oxygen ; Ethylene ; Photochemistry ; Chlorine ; Oxide ; Transition state ; Transition metal ; Selectivity ; Reaction intermediate ; Raman spectroscopy ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Advanced Photocatalysis Techniques
Authors: Satyam Yadav | Amit Sharma | Balak Das Kurmi | Kirandeep Kaur | Navjot Kaur Sandhu | Shubham Thakur | Vineet Kumar
Source: Polymers for Advanced Technologies (article, 2025-05-01)
Field: Materials Science — Biomaterials

Nanofiber Drug Delivery Systems: Recent Advances in Nanofabrication and Their Role in Targeted Therapy in Cancer, Neurodegenerative, and Cardiovascular Diseases ABSTRACT Nanofiber‐based drug delivery systems show strong potential due to their high surface area‐to‐volume ratio and adjustable structure. Recent studies demonstrated drug loading efficiencies exceeding 85%, with sustained release kinetics up to 96 h. In cancer models, nanofiber‐based carriers improved drug accumulation at tumor sites by 3–4 fold compared to conventional formulations, enhancing therapeutic efficacy and minimizing systemic toxicity. This review outlines methods for precise nanofiber shape and function control through electrospinning and solution blow spinning techniques. Recent advancements in nanofiber technology have proven promising for biomedical applications where they are utilized in tissue engineering, neurodegenerative disease management, wound healing, and targeted cancer therapy. Nanofibers function as an optimal drug delivery system that improves cellular restoration, together with controlled drug delivery methods and deep tissue penetration capabilities. The recent development of dual‐drug delivery systems, stimuli‐responsive nanofibers, and scaffolds composed of nanofibers and smart materials has expanded their usage in precision medicine. Research now demonstrates that nanofibers facilitate tissue remodeling functions along with angiogenesis promotion, controlled inflammatory response management, and drug stability improvement. This review also focuses on the recent patents in nanofibers as a drug delivery system. In addition, this review presents new approaches to overcome these challenges in nanofiber‐based delivery systems based on interdisciplinary cooperation, AI‐driven design of such delivery systems, and sophisticated bioinformatics tools. In this review, recent advances and prospects of nanofibers in realizing the revolution in the drug delivery field and improving healthcare outcomes are presented with a detailed overview. Nanofiber ; Drug delivery ; Nanotechnology ; Cancer ; Materials science ; Cancer therapy ; Nanolithography ; Drug ; Medicine ; Pharmacology ; Internal medicine ; Pathology ; Fabrication ; Alternative medicine Electrospun Nanofibers in Biomedical Applications ; Polymer Nanocomposite Synthesis and Irradiation ; Tissue Engineering and Regenerative Medicine
Authors: Chi Deng | Zichen Ye | Changxi Zheng | Hongfei Cheng | Jingjie Ge
Source: Nanoscale (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

Iron-based nanozymes induced ferroptosis for tumor therapy Iron-based nanozymes are an emerging class of nanomaterials demonstrating significant potential in tumor therapy by inducing ferroptosis-a regulated form of cell death marked by iron-mediated lipid peroxidation (LPO). These nanozymes exhibit unique enzymatic activities, including peroxidase, oxidase, and glutathione oxidase-like functions, enabling them to generate reactive oxygen species (ROS) and disrupt tumor microenvironment homeostasis. Leveraging Fenton chemistry, iron-based nanozymes amplify oxidative stress within tumor cells, thereby overcoming therapeutic challenges such as drug resistance and nonspecific toxicity. Despite significant advancements, the precise mechanisms by which iron-based nanozymes influence ferroptosis and their therapeutic efficacy remain underexplored. This review systematically categorizes these iron-based nanozymes, including iron oxides, single-atom enzymes, and metal-organic frameworks. We further elucidate their mechanisms in enhancing ferroptosis, focusing on their structural attributes, ROS generation pathways, and their enzymatic activities. Additionally, we summarized their biochemical applications alongside challenges in biosafety, nanozyme specificity, and advanced design and analysis approaches essential for maximizing their therapeutic efficacy. Cancer research ; Nanotechnology ; Materials science ; Chemistry ; Medicine Advanced Nanomaterials in Catalysis ; Nanoplatforms for cancer theranostics ; Nanocluster Synthesis and Applications
Authors: Wanessa S. Mota | Patrícia Severino | Varsha Kadian | Rekha Rao | Aleksandra Zielińska | Amélia M. Silva | Sheefali Mahant | Eliana B. Souto
Source: Frontiers in Nanotechnology (article, 2025-05-06)
Field: Materials Science — Materials Chemistry

Nanometrology: particle sizing and influence on the toxicological profile The in vitro and in vivo performance of nanoparticles is directly linked to their physicochemical attributes, i.e., their shape, size, crystal phase and surface properties. By definition, nanoparticles are particles with three external dimensions in the range of 1–100 nm, per ISO 80004-1:2023. They may be naturally occurring, incidental, or intentionally engineered, with their physicochemical properties influencing their biological interactions. Broadly, they have been classified as ultrafine nanoparticles if not intentionally produced, and as engineered nanoparticles produced in a systematic and controlled manner. The designation of “nano,” as affixed to particulate systems, is determined by the size of discrete particles. Therefore, rigorous analysis of particle size and accurate assessment of their properties with a special focus on their particle size distribution, morphology and surface chemistry, is of great importance for their interaction with the biological surroundings. In this review, we discuss the main analytical techniques used in particle size measurements and relate the outcomes with the cytotoxicity and genotoxic profile of nanoparticles commonly used for drug delivery. Nanometrology ; Sizing ; Particle (ecology) ; Nanotechnology ; Materials science ; Computer science ; Chemistry ; Atomic force microscopy ; Geology Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Microplastics and Plastic Pollution
Authors: Young‐Kuk Hong | Jung‐Hui Kim | Nag-Young Kim | Kyeongseok Oh | Hong-I Kim | Seokhyeon Ryu | Yumi Ko | Ji Young Kim | Kwon‐Hyung Lee | Sang‐Young Lee
Source: Nano-Micro Letters (article, 2025-01-21)
Field: Materials Science — Biomaterials

Cellulose Elementary Fibrils as Deagglomerated Binder for High-Mass-Loading Lithium Battery Electrodes Amidst the ever-growing interest in high-mass-loading Li battery electrodes, a persistent challenge has been the insufficient continuity of their ion/electron conduction pathways. Here, we propose cellulose elementary fibrils (CEFs) as a class of deagglomerated binder for high-mass-loading electrodes. Derived from natural wood, CEF represents the most fundamental unit of cellulose with nanoscale diameter. The preparation of the CEFs involves the modulation of intermolecular hydrogen bonding by the treatment with a proton acceptor and a hydrotropic agent. This elementary deagglomeration of the cellulose fibers increases surface area and anionic charge density, thus promoting uniform dispersion with carbon conductive additives and suppressing interfacial side reactions at electrodes. Consequently, a homogeneous redox reaction is achieved throughout the electrodes. The resulting CEF-based cathode (overlithiated layered oxide (OLO) is chosen as a benchmark electrode active material) exhibits a high areal-mass-loading (50 mg cm<sup>-2</sup>, equivalent to an areal capacity of 12.5 mAh cm<sup>-2</sup>) and a high specific energy density (445.4 Wh kg<sup>-1</sup>) of a cell, which far exceeds those of previously reported OLO cathodes. This study highlights the viability of the deagglomerated binder in enabling sustainable high-mass-loading electrodes that are difficult to achieve with conventional synthetic polymer binders. Materials science ; Electrode ; Cellulose ; Lithium (medication) ; Chemical engineering ; Battery (electricity) ; Lithium-ion battery ; Composite material ; Chemistry Advanced Cellulose Research Studies ; Supercapacitor Materials and Fabrication ; Advancements in Battery Materials
Authors: Roberto Granelli | Zsolt M. Kovács‐Vajna | Fabrizio Torricelli
Source: Small (review, 2025-02-13)
Field: Materials Science — Polymers and Plastics

Additive Manufacturing of Organic Electrochemical Transistors: Methods, Device Architectures, and Emerging Applications Organic electrochemical transistors (OECTs) are key devices in a large set of application fields including bioelectronics, neuromorphics, sensing, and flexible electronics. This review explores the advancements in additive manufacturing techniques accounting for printing technologies, device architectures, and emerging applications. The promising applications of printed OECTs, ranging from biochemical sensors to neuromorphic computing are examined, showcasing their versatility. Despite significant advancements, ongoing challenges persist, such as material-related issues, inconsistencies in film homogeneity, and the scalability of integration processes. This review identifies these critical obstacles and offers targeted solutions and future research directions aimed at enhancing the performance and reliability of fully-printed OECTs. By addressing these challenges, the aim of this study is to facilitate the development of next-generation OECTs that can meet the demands of emerging applications in sustainable and intelligent electronic and bioelectronic systems. Bioelectronics ; Nanotechnology ; Electronics ; Scalability ; Neuromorphic engineering ; Transistor ; Computer science ; Emerging technologies ; Materials science ; Systems engineering ; Engineering ; Electrical engineering ; Biosensor ; Artificial intelligence Conducting polymers and applications ; Advanced Memory and Neural Computing ; Advanced Sensor and Energy Harvesting Materials
Authors: Κωνσταντίνος Τσερπές | Ioannis Sioutis
Source: Aerospace (article, 2025-03-07)
Field: Materials Science — Materials Chemistry

Advances in Composite Materials for Space Applications: A Comprehensive Literature Review Space structures are perhaps the most complicated man-made structures due to their extremely harsh and complex operational environments. For these structures, materials serve as crucial technology drivers. Composite materials are increasingly used in space structures due to their specific mechanical properties, customizability, and ability to easily acquire multifunctional and smart characteristics. This review critically examines the state of the art in composite materials application and the computational models used to design and analyze composite space structures. Composite number ; Space (punctuation) ; Materials science ; Computer science ; Composite material Silicone and Siloxane Chemistry ; Polymer Nanocomposites and Properties ; Spacecraft Design and Technology
Authors: Fernando Arias | Mayteé Zambrano | Edson Galagarza | Kathia Broce
Source: Remote Sensing (article, 2025-02-11)
Field: Chemistry — Analytical Chemistry

Mapping Harmful Algae Blooms: The Potential of Hyperspectral Imaging Technologies Harmful algae blooms (HABs) pose critical threats to aquatic ecosystems and human economies, driven by their rapid proliferation, oxygen depletion capacity, toxin release, and biodiversity impacts. These blooms, increasingly exacerbated by climate change, compromise water quality in both marine and freshwater ecosystems, significantly affecting marine life and coastal economies based on fishing and tourism while also posing serious risks to inland water bodies. This article examines the role of hyperspectral imaging (HSI) in monitoring HABs. HSI, with its superior spectral resolution, enables the precise classification and mapping of diverse algae species, emerging as a pivotal tool in environmental surveillance. An array of HSI techniques, algorithms, and deployment platforms are evaluated, analyzing their efficacy across varied geographical contexts. Notably, hyperspectral sensor-based studies achieved up to 90% classification accuracy, with regression-based chlorophyll-a (Chl-a) estimations frequently reaching coefficients of determination (R2) above 0.80. These quantitative findings underscore the potential of HSI for robust HAB diagnostics and early warning systems. Furthermore, we explore the current limitations and future potential of HSI in HAB management, highlighting its strategic importance in addressing the growing environmental and economic challenges posed by HABs. This paper seeks to provide a comprehensive insight into HSI’s capabilities, fostering its integration in global strategies against HAB proliferation. Hyperspectral imaging ; Environmental science ; Remote sensing ; Algal bloom ; Geology ; Phytoplankton ; Ecology ; Biology Spectroscopy and Chemometric Analyses ; Identification and Quantification in Food ; Isotope Analysis in Ecology
Authors: Hala Ghannam | Alaa I. Khedr | Radwa El-Sayed | Nasr M. Ahmed | Sally M. Salaah
Source: Scientific Reports (article, 2025-05-02)
Field: Materials Science — Materials Chemistry

Oxidative stress responses and histological changes in the liver of Nile tilapia exposed to silver bulk and nanoparticles The increased utilization of silver nanoparticles (AgNPs) in multiple applications is leading to a rise in environmental contamination caused by their release, particularly in aquatic ecosystems. This study investigates the effects of different concentrations of AgNPs (10, 20, 50, and 100 µg/L) and bulk silver nitrate (AgNO<sub>3</sub>) at 100 µg/L, on the hepatic antioxidant defense system, oxidative stress markers, and liver histopathology of Nile tilapia (Oreochromis niloticus), with sampling conducted biweekly over six weeks. AgNPs were chemically synthesized using trisodium acetate, yielding an average crystallite size of 29.92 nm. Results demonstrated that both antioxidant enzyme activities and lipid peroxidation (LPO) levels in Nile tilapia exhibited a dose-dependent response. During weeks 2 and 4, superoxide dismutase (SOD), catalase (CAT), glutathione peroxidase (GPx), glutathione reductase (GR), activities, along with LPO levels were significantly increased, while TAC levels notably decreased, especially at higher AgNPs concentrations. By week 6, antioxidant enzyme activities were suppressed, and LPO levels were markedly elevated in the higher AgNPs groups (AgNPs-50 and AgNPs-100). In contrast, fish exposed to bulk AgNO<sub>3</sub> exhibited activation of the enzymatic antioxidant system, although LPO levels remained elevated throughout the experimental period. Histopathological analysis revealed progressive liver damage, including congestion, dilation, fibrosis, fatty degeneration, and necrosis. These effects were more pronounced with higher doses of AgNPs. The results showed a mitigation response among all experimental groups during the first four weeks. However, by week 6, the antioxidant system in Nile tilapia exposed to higher doses of AgNPs failed to cope with the induced oxidative stress. This underscores the significantly higher ecological risks associated with prolonged exposure to AgNPs compared to AgNO<sub>3</sub>, revealing a critical concern for the stability and health of aquatic ecosystems. Nile tilapia ; Glutathione peroxidase ; Antioxidant ; Superoxide dismutase ; Oxidative stress ; Oreochromis ; Lipid peroxidation ; Catalase ; Chemistry ; Glutathione reductase ; Glutathione ; Silver nanoparticle ; Internal medicine ; Biochemistry ; Endocrinology ; Biology ; Enzyme ; Medicine ; Materials science ; Fishery Nanoparticles: synthesis and applications ; Environmental Toxicology and Ecotoxicology ; Heavy Metal Exposure and Toxicity
Authors: Yan Wang | Lin Xie | Haobo Yang | Mingyuan Hu | Xin Qian | Ronggui Yang | Jiaqing He
Source: Physical Review X (article, 2025-03-20)
Field: Materials Science — Materials Chemistry

Strong Orbital-Lattice Coupling Induces Glassy Thermal Conductivity in High-Symmetry Single Crystal <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>BaTiS</mml:mi></mml:mrow><mml:mrow><mml:mn>3</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> In this work, we investigated glassy lattice thermal conductivity in high-symmetry <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mrow><a:mrow><a:mrow><a:mi mathvariant="normal">BaTi</a:mi></a:mrow><a:mrow><a:msub><a:mrow><a:mi mathvariant="normal">S</a:mi></a:mrow><a:mrow><a:mn>3</a:mn></a:mrow></a:msub></a:mrow></a:mrow></a:mrow></a:math> crystals, with a particular focus on the critical interplay between orbital electrons and lattice dynamics. Strong orbital-lattice coupling was found to induce spontaneous symmetry breaking through the Ti-S octahedral distortions, leading to the formation of a unique 1D order–2D disorder lattice structure. With neuroevolution potentials, molecular dynamics simulation of this structure successfully reproduced the glasslike in-plane lattice thermal conductivity observed in experiments. The predicted out-of-plane thermal conductivity decreases with temperature, exhibiting a crystalline trend that is consistent with our measurements. Our findings provide fundamental insights into the mechanism of anomalous amorphous thermal conductivity in single crystals, which arises from the coexistence of overall high symmetry and local structural disorder in specific regions. Coupling (piping) ; Condensed matter physics ; Lattice (music) ; Materials science ; Symmetry (geometry) ; Physics ; Thermal conductivity ; Thermodynamics ; Mathematics ; Geometry Advanced Thermoelectric Materials and Devices ; Magnetic and transport properties of perovskites and related materials ; Phase-change materials and chalcogenides
Authors: Xavier Robert | Christophe Guillon | Patrice Gouet
Source: Nucleic Acids Research (article, 2025-04-25)
Field: Materials Science — Materials Chemistry

FoldScript: a web server for the efficient analysis of AI-generated 3D protein models Artificial intelligence (AI)-based 3D protein modelling software have revolutionized structural biology, often predicting protein structures with unprecedented confidence. However, to get the most out of AI, it is advisable to consider the information provided by a set of 'best' models with similar reliability scores, rather than just the top-ranked model, and to compare the results of different AI predictors. Furthermore, the 'highest scoring' solution is not always the 'best' one, especially in the case of oligomeric models where it may be crucial to introduce experimental knowledge into their selection. Here, we present the FoldScript web server, which has been developed to address these issues. It can be used to gather and synthesize primary to quaternary structure information from a set of up to 25 AI-generated models. The analysis is presented in the form of a comprehensible flat figure and mosaics of 3D structures, allowing efficient visual inspection of structural differences. Another module identifies models with known intermolecular contacts. FoldScript is therefore a decision support tool designed to help a large community, whether or not they are structural biologists, to rationally select the most accurate model in an AI-driven modelling process. It is freely available without login requirement at https://foldscript.ibcp.fr. Login ; Software ; Set (abstract data type) ; Computer science ; Web server ; Process (computing) ; Biology ; Artificial intelligence ; Selection (genetic algorithm) ; Web application ; Machine learning ; Data mining ; The Internet ; World Wide Web ; Programming language Enzyme Structure and Function ; Protein Structure and Dynamics ; Microbial Metabolic Engineering and Bioproduction