jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Uschi M. Graham | Jayant M. Pinto | Jennifer Weuve | Alan Dozier | Robin D. Rogers | Sukriti Nag | Julie A. Schneider | Joel D. Kaufman | David A. Bennett | G. Oberdörster
Source: Frontiers in Toxicology (article, 2025-11-20)
Field: Materials Science — Materials Chemistry

Nose-to-brain translocation of inhaled ultrafine elongated particles: facts and mysteries In this study, we report that inhaled nanosized elongated mineral particles (EMPs) reach the human central nervous system (CNS) via two neuronal pathways, cranial nerve I (olfactorius) and cranial nerve V (trigeminus), from deposits on the nasal mucosa. High-resolution analytical imaging of autopsied brain tissues from eleven members of a Religious Orders Study (ROS) cohort (Rush Alzheimer's Disease Center) indicated that EMPs translocate from their nasal deposits to the brain either by the olfactory pathway (presence in the olfactory bulb (OB), olfactory tract, and amygdala) or by the trigeminal pathway (presence in the cerebellum). Sub-nanometer imaging and immunohistochemical (IHC) labeling were used to detect corpora amylacea (CA), abundant numbers of endogenous ferritin nanoparticles, and myelin damage as indicators of inflammation or oxidative stress. The majority of EMPs in the OB were identified as inorganic crystalline and amorphous SiO<sub>2</sub> fibers. Amphibole-like fibers (Mg/Si/Fe) were present (length from 25 up to 200 nm), along with lengthened nanoplastics and metallic or carbonaceous fibers. Extensive and consistent demyelination, phosphorylation, wall thickening, and CA bodies (size ranging from 10 nm to ∼10 μm) are present in all studied brain tissues. EMPs are frequently observed inside and outside of CA bodies that occur in close proximity to neurons with myelin damage. The majority of EMPs show shedding of nanosized fiber fragments and ions from their long fiber surfaces and the formation of carbon-rich coronas (physiochemical alterations: bioprocessing). Similar to spherical nanoparticles, EMPs show a tendency to bioprocess, which involves interacting with microglia, astrocytes, and CA. In conclusion, we note that although the presence of ambient EMPs in the OB, amygdala, and cerebellum of human brains is consistent with neuronal translocation from nasal deposits of inhaled EMPs to the human CNS, it remains important to further investigate the potential contribution of nano-EMPs entering from the blood compartment by crossing the blood-brain barrier (BBB) and other potential routes to the CNS. Olfactory bulb ; Myelin ; Olfactory nerve ; Olfactory epithelium ; Central nervous system ; Cribriform plate ; Glymphatic system ; Olfactory system ; Human brain Nanoparticles: synthesis and applications ; Aluminum toxicity and tolerance in plants and animals ; Occupational exposure and asthma
Authors: Z. Wu | Mengmeng Long | Han‐Yi Chen | Shubhankar Paul | Hisakazu Matsuki | Oleksandr Zheliuk | U. Zeitler | Gang Li | Rui Zhou | Zengwei Zhu | David Graf | Theodore I. Weinberger | F. M. Grosche | Y. Maeno | Alexander G. Eaton
Source: Physical Review X (preprint, 2025-07-14)
Field: Chemistry — Physical and Theoretical Chemistry

Fermi Surface of <mml:math xmlns:mml="http://www.w3.org/1998/Math/MathML" display="inline"><mml:mrow><mml:msub><mml:mrow><mml:mi>RuO</mml:mi></mml:mrow><mml:mrow><mml:mn>2</mml:mn></mml:mrow></mml:msub></mml:mrow></mml:math> Measured by Quantum Oscillations The metallic oxide <a:math xmlns:a="http://www.w3.org/1998/Math/MathML" display="inline"><a:mrow><a:msub><a:mrow><a:mi>RuO</a:mi></a:mrow><a:mrow><a:mn>2</a:mn></a:mrow></a:msub></a:mrow></a:math> has emerged as a promising altermagnet candidate, owing to reports of this material hosting antiferromagnetic ordering accompanied by a spin-split electronic band structure characteristic of time-reversal symmetry breaking. However, recent studies have robustly questioned this scenario. Here we map the Fermi surface of pristine single-crystalline <c:math xmlns:c="http://www.w3.org/1998/Math/MathML" display="inline"><c:mrow><c:msub><c:mrow><c:mi>RuO</c:mi></c:mrow><c:mrow><c:mn>2</c:mn></c:mrow></c:msub></c:mrow></c:math>. By measuring magnetic quantum oscillations of a bulk thermodynamic property, our study resolves the electronic structure present in the bulk of <e:math xmlns:e="http://www.w3.org/1998/Math/MathML" display="inline"><e:mrow><e:msub><e:mrow><e:mi>RuO</e:mi></e:mrow><e:mrow><e:mn>2</e:mn></e:mrow></e:msub></e:mrow></e:math>. Several Fermi sheets are discerned, with a range of effective quasiparticle masses up to 5 times that of the bare electron mass. We compare our measurements with the predictions for altermagnetic and nonmagnetic Fermi surfaces deduced from density functional theory calculations. The quantum oscillatory frequency spectra correspond very poorly to the profile expected for the case of altermagnetism; by contrast, they correspond well to the nonmagnetic scenario. Our findings place significant constraints on the bulk magnetic properties of <g:math xmlns:g="http://www.w3.org/1998/Math/MathML" display="inline"><g:mrow><g:msub><g:mrow><g:mi>RuO</g:mi></g:mrow><g:mrow><g:mn>2</g:mn></g:mrow></g:msub></g:mrow></g:math> and strongly suggest that this material is an itinerant electron paramagnet. Quantum oscillations ; Fermi surface ; Condensed matter physics ; Fermi Gamma-ray Space Telescope ; Quantum ; Physics ; Surface (topology) ; Quantum mechanics ; Mathematics ; Superconductivity ; Geometry Advanced Physical and Chemical Molecular Interactions ; Theoretical and Computational Physics ; Quantum many-body systems
Authors: Ramzi Othman | U.A. Khashaba
Source: Polymer Composites (article, 2025-04-05)
Field: Materials Science — Materials Chemistry

Calibration of the low‐velocity impact experiments Abstract Low‐velocity impact experiments are essential for evaluating the mechanical behavior and impact resistance of composite materials in engineering applications. These experiments are primarily based on the measurement of the force‐time signal and a few parameters, including impact energy, impact velocity, and mass. All other parameters, such as displacement, velocity, and absorbed energy, are subsequently derived from these fundamental inputs. This paper first investigates the influence of miscalibration of the force signals, highlighting its significant impact on the reliability of the calculated displacement, velocity, and absorbed energy. Specifically, a miscalibration error of 10% can result in more than 20% error in maximum deflection and over 40% error in absorbed energy. Second, this study introduces a novel force calibration method based on the principle that composite materials absorb negligible energy during low‐energy impacts below the damage threshold. The proposed method is validated using a theoretical mass‐spring model, demonstrating its effectiveness in improving force signal accuracy. Calibration enhances the consistency of maximum force values, reducing deviation by an average of 6.45%, and aligning force‐displacement curves with theoretical predictions. Additionally, the calibration procedure significantly reduces the residual absorbed energy from an initial range of 1.084–1.226 J to a negligible 0.013–0.030 J, yielding values that are more reliable for tests conducted at impact energies below the damage threshold. Hence, this study highlights the importance of proper calibration in improving the reliability of impact experiments and provides a robust framework for achieving accurate and consistent results. Highlights A new force calibration method for low‐velocity impact tests is proposed. Incorrect calibration significantly affects the accuracy of impact energy and displacement. The method ensures accurate energy absorption estimates for polymer composites. It is validated using a mass‐spring model, improving force signal reliability. The approach improves the repeatability and accuracy of impact experiments. Materials science ; Calibration ; Composite material ; Mathematics ; Statistics High-Velocity Impact and Material Behavior ; Planetary Science and Exploration ; Computational Fluid Dynamics and Aerodynamics
Authors: Xin Wang | Jia Qi Han | Kun Yi Zhang | De Xiao Xia | Haixia Liu | Long Li
Source: Small Structures (article, 2025-07-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Amplifier‐Based Programmable Metasurface for Bidirectional Full Polarization Enhancement Electromagnetic waves emitted by a transmitter in practical scenarios are often degraded by obstacles along the transmission path, polarization mismatch, and distance to the receiver, which significantly limits the quality of wireless communication. To overcome these challenges, this study proposes an amplifier‐based programmable metasurface designed to enhance the bidirectional propagation of various polarized incident electromagnetic waves. The metasurface consists of patch scatters, reconfigurable phase shifters, and negative resistors. The incident wave is decomposed into two orthogonally polarized components by the patch scatterers, and the direction of the scattered waves can be manipulated by adjusting the reconfigurable phase shifters. A Class‐E reflection amplifier, serving as the embedded negative resistor, amplifies both uplink and downlink signals with ultralow power consumption. This proposed amplifier‐based programmable metasurface offers a promising solution to enhance wireless communication with minimal power consumption, representing significant potential for next‐generation wireless communication systems, the Internet of Things, low‐altitude economy, and smart cities. Amplifier ; Transmitter ; Wireless ; Polarization (electrochemistry) ; Electrical engineering ; Electronic engineering ; Computer science ; Telecommunications ; Engineering ; Bandwidth (computing) ; Channel (broadcasting) Metamaterials and Metasurfaces Applications ; Advanced Wireless Communication Technologies ; Antenna Design and Analysis
Authors: Xiuxu Zhao | Weiguang Cai | Aojie Zhuang
Source: Carbon Neutral Systems (article, 2025-05-06)
Field: Materials Science — Materials Chemistry

Research on carbon emission calculation of sand casting for individual castings and case study Abstract Sand casting is one of the cornerstones of modern industrial production, which has an important impact on resource consumption and environmental impact. In order to realize the decarbonization of sand casting, it is necessary to conduct an effective quantitative analysis of the impact of the casting production process on the environment. This study focuses on the quantitative calculation and optimization of carbon emissions in the sand mold casting process of a single casting. Based on existing research on carbon emission evaluation in the casting process, the carbon emission characteristics of energy, materials, and exhaust gases in each production stage of the casting process are analyzed. Combined with actual production process parameters, a carbon emission evaluation model for the casting process is established, which can quantitatively calculate and analyze the carbon emissions in the production process of a single casting.Then, the effectiveness of the method was verified through production examples. The results of this study can provide an effective analytical method for achieving low-carbonization in the casting process from a microscopic perspective, which will provide accurate data support for further reducing carbon emissions. Casting ; Carbon fibers ; Metallurgy ; Materials science ; Environmental science ; Composite material Metallurgy and Material Science ; Materials Engineering and Processing
Authors: Aditya Sundar | Jehee Park | Haesun Park | Eungje Lee | Jae Jin Kim | Peter Zapol
Source: Journal of Power Sources (article, 2025-02-16)
Field: Chemistry — Inorganic Chemistry

Bayesian optimization of entropy-stabilized metal fluoride conversion cathodes and their synthesis Fluoride ; Bayesian optimization ; Cathode ; Bayesian probability ; Chemistry ; Inorganic chemistry ; Materials science ; Chemical engineering ; Computer science ; Mathematical optimization ; Mathematics ; Engineering ; Physical chemistry ; Artificial intelligence Inorganic Fluorides and Related Compounds ; Advanced Chemical Physics Studies ; Ga2O3 and related materials
Authors: Ten-Chin Wen | Wei-Lun Huang | Po-Yang Peng | Ying‐Rui Lu | Chi‐Liang Chen | Bryan R. Goldsmith | Yu‐Chuan Lin
Source: ACS Engineering Au (article, 2025-07-03)
Field: Materials Science — Materials Chemistry

Bayesian Optimization-Guided Design of Silica-Supported Nickel Catalysts from Nickel Phyllosilicates Here, we report a Bayesian optimization (BO)-guided approach to optimize Ni/SiO2 catalyst synthesis from the reduction of nickel phyllosilicate (rNiPS). Key synthesis parameters─calcination temperature, calcination time, reduction temperature, and reduction time─were tuned to maximize the concentration of exsolved Nix+ species and Ni0 nanoparticles, which are active sites for levulinic acid (LA) hydrogenation to γ-valerolactone (GVL). Using 15 initial samples of differently synthesized rNiPS catalysts (rNiPS-1 to rNiPS-15) to initiate the BO with Gaussian process regression, we rapidly identified synthesis conditions after three iterations, which increase the combined concentrations of Nix+ (x = ∼1.66) and Ni0/10 by ∼14% (rNiPS-18) compared to the benchmark. The optimized catalyst’s physicochemical properties, including porosity, crystallinity, reducibility, surface acidity, and local Ni geometry, were analyzed, revealing higher Nix+ and lower Ni0 concentrations than the benchmark catalyst. Additionally, the turnover frequency of rNiPS-18 for LA hydrogenation to GVL increased nearly 50% compared to that of the benchmark, underscoring BO’s effectiveness in designing Ni catalysts enriched with Nix+ and Ni0. Nickel ; Catalysis ; Bayesian optimization ; Materials science ; Chemical engineering ; Computer science ; Chemistry ; Metallurgy ; Artificial intelligence ; Engineering ; Organic chemistry Catalytic Processes in Materials Science ; Catalysis and Hydrodesulfurization Studies ; Catalysis and Oxidation Reactions
Authors: Ignacio Arretche | Jacob J. Lessard | Parmeet Kaur | Mya G. Mills | Abbie J. Kim | H. Liu | Julian C. Cooper | Randy H. Ewoldt | Jeffrey S. Moore | Sameh Tawfick
Source: ACS Macro Letters (article, 2025-04-11)
Field: Chemistry — Organic Chemistry

Active Learning Guided Optimization of Frontal Ring-Opening Metathesis Polymerization via Alkylidene Modification Frontal ring-opening metathesis polymerization (FROMP) offers an energy-efficient method for manufacturing high-performance thermoset resins. However, the background reaction attributed to ring-opening metathesis polymerization (ROMP) results in a complex trade-off between the resin shelf life─necessary for practical manufacturability─and the front velocity. Here, we study the influence of alkylidene ligand selection in Grubbs' second-generation Ru-initiators on the kinetics of FROMP and background ROMP. We reveal that ligand identity differentially affects FROMP and background ROMP reactivity, enabling tunable control over pot life and front speed. Leveraging this insight, we use active learning with multiobjective Bayesian optimization to efficiently explore the FROMP resin design space and identify superior resin formulations. This work advances the rational design of FROMP resins, expanding the range of accessible formulations and accelerating the discovery of high-performance materials for energy-efficient manufacturing applications. Ring-opening metathesis polymerisation ; Polymerization ; Metathesis ; Materials science ; Ring (chemistry) ; Polymer chemistry ; Chemistry ; Organic chemistry ; Composite material ; Polymer Synthetic Organic Chemistry Methods ; Chemical Synthesis and Analysis ; Advanced Synthetic Organic Chemistry
Authors: Yusuke Tanabe | Hiroki Sugisawa | Tomohisa Miyazawa | Kazuhiro Hotta | Kazuya Shiratori | Tadahiro Fujitani
Source: Journal of Chemical Information and Modeling (article, 2025-02-20)
Field: Materials Science — Materials Chemistry

High-Throughput Optimization of a High-Pressure Catalytic Reaction High-throughput optimization of a hydroformylation reaction using CO<sub>2</sub> instead of CO was performed through Bayesian optimization in combination with a high-throughput screening system. CO<sub>2</sub> and H<sub>2</sub> pressure as well as catalyst composition were efficiently optimized by transferring a surrogate model, constructed through catalyst composition optimization, for the comprehensive optimization of the entire search space. This method successfully increased the aldehyde yield by 1.5 times compared to that reported in the literature with a combination of small amounts of Rh and Ru catalysts combined with ionic liquid with chloride ions. The optimization was completed within 1-2 months through the combination of AI, robotics, and human expertise, demonstrating the feasibility of rapid catalyst development, even for high-pressure reactions. Throughput ; Catalysis ; High pressure ; Chemistry ; Computer science ; Organic chemistry ; Thermodynamics ; Physics ; Telecommunications Machine Learning in Materials Science ; Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions
Authors: Jiaqiang Yang | Xiaofei Zhang | Xiaofeng Zhang | Bingbo Niu | Feifeng Wu | Ning Luo | Jilin He | Chengduo Wang | Bin Shan | Qingkui Li
Source: Journal of Catalysis (article, 2025-01-18)
Field: Materials Science — Materials Chemistry

Stable adsorption configuration searching in hetero-catalysis based on similar distribution and active learning Chemistry ; Catalysis ; Adsorption ; Distribution (mathematics) ; Heterogeneous catalysis ; Chemical engineering ; Physical chemistry ; Organic chemistry Machine Learning in Materials Science ; Crystallization and Solubility Studies ; Machine Learning and ELM
Authors: Wanxin Sun | Yongtao Li | Weijiu Huang | YM Zhang | Mingjing Fan | Zhongmin Xiao | Weiguo Li
Source: Renewable and Sustainable Energy Reviews (review, 2025-10-05)
Field: Materials Science — Materials Chemistry

Advances in failure assessment of Type IV hydrogen storage vessels: A critical review Reliability (semiconductor) ; Durability ; Hydrogen storage ; Material selection ; Hydrogen ; Failure assessment Hydrogen Storage and Materials ; Hybrid Renewable Energy Systems ; Spacecraft and Cryogenic Technologies
Authors: Kang Rui Garrick Lim | Cameron J. Owen | Selina K. Kaiser | Prahlad K. Routh | M.E. Mendoza | Kyoo‐Chul Park | Taek‐Seung Kim | Sadhya Garg | Jules Gardener | Lorenzo Russotto | C. R. O'Connor | Marianne Bijl | Michael Aizenberg | C. Reece | Jennifer D. Lee | Anatoly I. Frenkel | Boris Kozinsky | Joanna Aizenberg
Source: Nature Communications (article, 2025-07-08)
Field: Materials Science — Materials Chemistry

Nanoscale wetting controls reactive Pd ensembles in synthesis of dilute PdAu alloy catalysts The performance of bimetallic dilute alloy catalysts is largely determined by the size of minority metal ensembles on the nanoparticle surface. By analyzing the synthesis of catalysts comprising Pd<sub>8</sub>Au<sub>92</sub> nanoparticles supported on silica using surface-sensitive techniques, we report that whether Pd overgrowth occurs before or after Au nanoparticle deposition onto the support controls the surface Pd ensemble size and abundance. These differences in Pd ensembles influence catalytic reactivity in H<sub>2</sub>-D<sub>2</sub> isotope exchange and benzaldehyde hydrogenation, which, in correlation with theoretical calculations, is used to elucidate the active site(s) in each reaction. To clarify how the synthetic sequence controls the formation of Pd ensembles, we combine numerical wetting calculations and molecular dynamics simulations (with a machine-learned force field) to visualize Pd deposition and migration on the nanoparticle surface, respectively. Our results suggest that the nanoparticle-support interface restricts nanoparticle accessibility to Pd deposition, which consequently controls the Pd ensemble size, illustrating the critical role of nanoscale wetting phenomena during bimetallic catalyst preparation. Wetting ; Alloy ; Nanoscopic scale ; Catalysis ; Materials science ; Nanotechnology ; Chemical engineering ; Chemistry ; Metallurgy ; Composite material ; Organic chemistry Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Catalysts for Methane Reforming
Authors: Róża Wilkońska | Paweł Bernard | Joanna Odrobińska | Wojciech Wilkoński | Szczepan Zapotoczny
Source: Journal of Chemical Education (article, 2025-04-15)
Field: Materials Science — Biomaterials

Introduction to Medicinal Chemistry: Synthesis and Investigation of Cross-Linked Alginate Beads with Embedded Micelles as Model Carriers of Hydrophobic Drugs Polymer-based carriers of drugs are very promising and widely developed pharmaceutical formulations especially for delivery of hydrophobic drugs. They may provide protection of sensitive drug molecules on their way through a digestive system to the site of action as well as enable controlled release at desired pH conditions. Fabrications of such carriers followed by visualization and investigation of the release process are a perfect activity to introduce students to the problems of medical chemistry. They can be used with upper secondary school students (K10–12) as well as part of introductory chemistry university courses. The presented activity includes preparation of polymer-based beads containing micelles with encapsulated model hydrophobic dye (Nile red) using simple and safe ingredients. It is then followed by the observation of the release of the model dye from those water dispersible alginate beads at various pH values corresponding to the stomach and intestine conditions. These experiments are visual demonstrations of formations of drug-delivery systems and their actions at conditions mimicking the real biological systems, highlighting the importance of carriers in oral delivery of drugs. Micelle ; Chemistry ; Nanotechnology ; Chemical engineering ; Organic chemistry ; Materials science ; Aqueous solution ; Engineering Nanoparticle-Based Drug Delivery ; Hydrogels: synthesis, properties, applications ; Advanced Polymer Synthesis and Characterization