jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Wanting Li | Pingnan Hou | Mi Tian | Yunlei Zhao | Hao Ling | Xiayi Hu
Source: Chemical Engineering Science (article, 2025-11-14)
Field: Materials Science — Materials Chemistry

Adsorption performance and mechanism analysis of hydrotalcite derived CaFe-bimetal materials for highly efficient Cd2+ removal process from kinetic and isotherm aspects Hydrotalcite ; Calcination ; Adsorption ; Dissolution ; Ion exchange ; Kinetic energy ; Ion Layered Double Hydroxides Synthesis and Applications ; Fluoride Effects and Removal ; Adsorption and biosorption for pollutant removal
Authors: Nasrat Hannah Shudin | Ryuto Eguchi | Takeshi Fujita | Tomoharu Tokunaga | Ayako Hashimoto | Hideki Abe
Source: Institutional Repositories DataBase (IRDB) (article, 2025-12-09)
Field: Materials Science — Materials Chemistry

Phase textures of metal–oxide nanocomposites self-orchestrated by atomic diffusions through precursor alloys Metal-oxide nanocomposites (MONs) are of pivotal importance as electrode materials, yet lack a guiding principle to tune their phase texture. Here we report that the phase texture of MONs can be tuned at the nanoscale by controlling the nanophase separation of precursor alloys. In situ transmission electron microscopy (in situ TEM) has demonstrated that a MON material of platinum (Pt) and cerium oxide (CeO2) is obtained through promoted nanophase separation of a Pt5Ce precursor alloy in an atmosphere containing oxygen (O2) and carbon monoxide (CO). The Pt–CeO2 MON material comprised an alternating stack of nanometre-thick layers of Pt and CeO2 in different phase textures ranging from lamellae to mazes, depending on the O2 fraction in the atmosphere. Mathematical simulations have demonstrated that the phase texture of MONs originates from a balance in the atomic diffusions across the alloy precursor, which is controllable by the O2 fraction, temperature, and composition of the precursor alloys. Phase (matter) ; Nanocomposite ; Texture (cosmology) ; Work (physics) ; X-ray crystallography ; Nanoparticle Anodic Oxide Films and Nanostructures ; Nanoporous metals and alloys ; Copper-based nanomaterials and applications
Authors: André Felipe Vale Fonseca | Guilherme M Germano | Lucas Scalon | Charles Almeida | Anthony Barra | Douglas S Ribeiro | Zeno C Brandão | F. C. Marques | Iván Mora‐Seró | Ana F. Nogueira
Source: ChemRxiv (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

CdS Quantum Dot Interlayer Engineering for Enhanced SnO₂/Perovskite Interfaces in Solar Cells Interfacial defects at the buried junction between the electron transport layer (ETL) and perovskite absorber critically hinder the performance of perovskite solar cells (PSCs). We report herein that a CdS quantum dot (QD) interlayer, deposited onto SnO₂ via a successive ionic layer adsorption and reaction method, provides an effective strategy to improve charge transport across this interface. The CdS QD layer not only suppresses oxygen vacancies but also reacts with hydroxyl groups on the SnO₂ surface, thereby improving surface potential uniformity and enhancing the electron extraction rate. Impedance spectroscopy further evidences improved interface homogeneity and charge transport, correlating with higher fill factor and short-circuit current densities. As a result, CdS modification enables a ∼25% efficiency enhancement on PSCs, highlighting the potential of QD-based interfacial engineering towards high-performance PSCs. Quantum dot ; Perovskite (structure) ; Dielectric spectroscopy ; Adsorption ; Layer (electronics) ; Electron ; Ionic bonding ; Energy conversion efficiency ; Spectroscopy Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Perovskite Materials and Applications
Authors: Kai Zhou | Bo Jiang | Zilu Wang | Li Chen | Yu Shen | Zihan Teng | Lei Jin | Meng Huang
Source: IET Nanodielectrics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Surface Flashover Phenomena and Contributory Parameters in Oil‐Pressboard Composite Insulation System Under DC Voltage ABSTRACT During the operation of HVDC transmission systems, the oil‐pressboard insulation of converter transformers is constantly subjected to combined AC and DC voltages. The DC voltage component can easily lead to charge accumulation and induce surface flashover. To investigate the development process of surface flashover in oil–pressboard insulation under DC voltage and its influencing factors, this paper establishes a two‐dimensional simulation model using finite element simulation software to study the electric field and charge distribution characteristics of oil–pressboard composite insulation systems. Using the established model, the paper analyses the influence of voltage, gap distance and electron mobility on the surface flashover development process. Pressboard ; Arc flash ; Composite number ; Materials science ; Composite material ; Voltage ; Insulation system ; Environmental science ; Electrical engineering ; Transformer ; Engineering ; Insulator (electricity) High voltage insulation and dielectric phenomena ; Power Transformer Diagnostics and Insulation ; Lightning and Electromagnetic Phenomena
Authors: Gyeong Min Seo | Jeong Wook Kim | Byoung Don Kong
Source: Advanced Electronic Materials (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Gate Field‐Induced Dynamic Schottky Barrier Height Reduction in Bilayer MoS <sub>2</sub> for Sub‐60 mV/dec Schottky Barrier FETs ABSTRACT Bilayer MoS 2 exhibits bandgap narrowing under a vertical electric field due to inversion symmetry breaking, with the extent of reduction scaling proportionally with field strength. Leveraging this intrinsic property, this study investigates its impact on the performance of bilayer MoS 2 Schottky barrier field‐effect transistors, with a particular focus on the role of Schottky barrier height reduction in improving subthreshold swing. Density functional theory calculations quantify field‐dependent shifts in the conduction and valence band edges, which are integrated into transport simulations considering thermionic emission and tunneling at the metal‐semiconductor interface, as well as drift‐diffusion in the channel. The barrier height reduction achieves a subthreshold swing of 44.7 mV/dec in a bilayer MoS 2 FET with a 2 nm HfO 2 gate dielectric, representing a 37.5% improvement. In a CMOS inverter configuration, barrier height reduction leads to improvements in switching speed by up to 38% and reduces total power consumption by approximately 5%, demonstrating its effectiveness in enhancing both performance and energy efficiency. Schottky barrier ; Thermionic emission ; Quantum tunnelling ; Bilayer ; Schottky diode ; Metal–semiconductor junction ; Electric field ; Band gap ; Rectangular potential barrier 2D Materials and Applications ; Advancements in Semiconductor Devices and Circuit Design ; Semiconductor materials and devices
Authors: Matthew O. Zacate | Lars Hemmingsen
Source: Spectroscopy Journal (article, 2025-12-02)
Field: Chemistry — Spectroscopy

Perturbed Angular Correlation (PAC) Spectroscopy in the Fast Reorientation Time Regime: Can Global Molecular Rotational Diffusion and Local Dynamics Be Discriminated? In PAC spectroscopy, hyperfine interactions of a radioactive probe nucleus with its surroundings are measured, providing information about the local atomic structure and dynamics at the probe site. In the so-called fast reorientation time regime for fluctuating nuclear quadrupole interactions (NQIs), the PAC signal is an exponentially decaying function, with decay constant λ depending on both the hyperfine interaction and dynamics. For a molecular system in solution, dynamics may originate from Brownian molecular tumbling (rotational diffusion) with rotational correlation time τc and from local dynamics at the probe site, occurring at a characteristic time scale τloc. The τc and the τloc cannot be discriminated in a single PAC spectrum; however, assuming that they scale differently with viscosity and temperature, a series of experiments in which these parameters are varied may allow for discrimination of τc and the τloc. Three models are presented for the effect of dynamics on the PAC signal: (1) the Stokes–Einstein–Debye model with linear scaling of λ with viscosity ξ; (2) a more general model presenting a power law scaling of λ with (ξ/ξ0)n; and (3) a model that includes rotational and local dynamics leading to an expression for λ that scales with ξ/(ξ + c), where c is a constant that depends on temperature, molecular volume, and τloc. These models may serve as different approaches to analyze PAC data and their dependence on temperature and solvent viscosity in the fast reorientation time regime, and they can be applied to design experiments for optimal discrimination of global rotational diffusion and local dynamics at the probe site. Hyperfine structure ; Rotational diffusion ; Molecular dynamics ; Scaling ; Dynamics (music) ; Viscosity ; Time constant ; Brownian motion ; Fick's laws of diffusion ; Constant (computer programming) Advanced NMR Techniques and Applications ; Solid-state spectroscopy and crystallography ; NMR spectroscopy and applications
Authors: Valentin Hérault | Eddy Foy | E. Charon | Gaëtan Touzé | Céline Cau Dit Coumes | Stéphane Poyet | Corinne Chevallard | Mark A. Levenstein
Source: ChemRxiv (preprint, 2025-08-04)
Field: Materials Science — Materials Chemistry

Cement-on-a-chip: a microreactor for operando studies of the carbonation curing of cementitious materials Owing to the high carbon emissions associated with the production of Portland cement clinker and its use in concrete, the construction industry is interested in the development of more sustainable materials and processes. One area of research is on the curing of cements through carbonation rather than hydration in order to offset emissions by sequestering CO2 in the built environment. Here, we present a simple 3D-printed gas-flow microreactor to facilitate rapid studies of the carbonation curing of millimeter-thin cement samples. The device is paired with a gas and humidity control system to deliver precise environmental conditions. It can be coupled with various analytical techniques, including X-ray diffraction and Raman spectroscopy, thus allowing in situ monitoring of carbonation processes. We validate and characterize the carbonation system and measurement sensitivity and subsequently utilize the microreactor to investigate a large parameter space in the carbonation curing of a hydrated lime model system. Finally, we demonstrate the industrial utility of the device by following the carbonation curing of ordinary Portland cement (OPC) paste. Carbonation ; Portland cement ; Curing (chemistry) ; Cement ; Microreactor ; Cementitious ; Materials science ; Lime ; Waste management ; Process engineering ; Composite material ; Environmental science ; Metallurgy ; Chemistry ; Catalysis ; Engineering Mesoporous Materials and Catalysis ; Concrete and Cement Materials Research ; Innovations in Concrete and Construction Materials
Authors: Yuhang Zhou | Bo‐Chao Zheng | Qi Zhu | Tao Zhang
Source: Materials and Corrosion (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

White Rust Formation and Discoloration of Hot‐Dip Galvanized Steel During Heat Treatment ABSTRACT A severe corrosion failure occurred on galvanized steel automotive parts after heat treatment at 900°C, manifesting as substantial, loose, and porous white rust on the surface. Additionally, the color of the galvanized steel changed from light yellowish green to dark brown with prolonged heating. In this study, the mechanisms behind the corrosion failure and the color change were investigated using multiple analytical techniques (including SEM, EDS, and XPS) as well as simulation experiments. The results indicated that the white rust was zinc oxide (ZnO), and its formation was caused by the presence of sodium sulfate (Na 2 SO 4 ) in the rust‐preventive oil on the surface of the galvanized sheet. At 900°C, molten Na 2 SO 4 triggered high‐temperature hot corrosion, leading to the formation of extensive, loose, and easily detachable white rust on the surface. For shorter heat treatment durations, ZnO and FeO formed on the galvanized sheet surface, giving it a light yellowish‐green appearance. As the heating time increased, substrate‐sourced Fe and Mn elements diffused to the surface and oxidized into MnO 2 and Fe 2 O 3 , which caused the surface to turn dark brown. Galvanization ; Rust (programming language) ; Corrosion ; Zinc ; Oxide ; Porosity Corrosion Behavior and Inhibition ; Power Transformer Diagnostics and Insulation ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Julian Kattinger | Stefan Hiemer | Mike Kornely | Julian Ehrler | Phi-Long Chung | Christian Bonten | Marc Kreutzbruck
Source: ArXiv.org (preprint, 2025-04-07)
Field: Materials Science — Polymers and Plastics

X-ray particle tracking velocimetry for steady-state rheological characterization: Case study of a complex polymer melt flow in material extrusion additive manufacturing We introduce X-ray Particle Tracking Velocimetry (XPTV) as a promising method to quantitatively resolve the velocity field and associated rheological information of polymer melt flow within the nozzle of a fused filament fabrication (FFF) printer. Employing tungsten powder as tracer particles embedded within a polymer filament, we investigate melt flow dynamics through an aluminum nozzle in a custom setup comparable to commercial printers. The velocity profiles obtained via XPTV reveal significant deviations from classical Newtonian flow, highlighting complex heterogeneous and non-isothermal behavior within the melt. From these measurements, we determine the local infinitesimal strain rate tensor and correlate flow-induced non-Newtonian effects to spatially varying temperature distributions, reflecting incomplete thermal homogenization within the nozzle. We complement the experiments with computational fluid dynamics simulations of the flow inside the printing nozzle, incorporating filament melting through an enthalpy-porosity formulation and treating the air-polymer melt interface using a two-phase approach. The simulated velocity profiles agree closely with the XPTV measurements across the investigated operating conditions, supporting the experimental interpretation. Our findings demonstrate the capability of XPTV to quantify both velocity fields and rheological properties, underscoring its potential as a tool for investigating opaque polymer melt flows in additive manufacturing, industrial processing, and rheology. To our knowledge, this is the first application of XPTV to polymer melt rheology. It enables measurements that are inaccessible to conventional optical methods. Rheology ; Extrusion ; Polymer ; Nozzle ; Particle tracking velocimetry ; Tracking (education) ; Rheometer ; Velocimetry ; Viscosity ; Particle (ecology) Polymer crystallization and properties ; Rheology and Fluid Dynamics Studies ; Block Copolymer Self-Assembly
Authors: Biswanath Chakraborty | Pragya Joshi | Sakal Singla | Gabriel Morales | Dimpy Sharma | Surendra Kumar Makineni | Kenji Watanabe | Takashi Taniguchi | Suman Sarkar | Cyrus E. Dreyer
Source: Research Square (preprint, 2025-01-08)
Field: Materials Science — Materials Chemistry

Impact of defect dynamics on the formation of quantum emitters in hexagonal boron nitride Hexagonal boron nitride ; Boron nitride ; Materials science ; Dynamics (music) ; Nitride ; Hexagonal crystal system ; Quantum ; Boron ; Nanotechnology ; Optoelectronics ; Chemical physics ; Condensed matter physics ; Chemistry ; Physics ; Crystallography ; Quantum mechanics ; Graphene Diamond and Carbon-based Materials Research ; Boron and Carbon Nanomaterials Research ; Graphene research and applications
Authors: S.O. Akintunde | D.O. Kehinde
Source: Science World Journal (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

A modified reaction–diffusion model of self-organized structures of radiation defects Radiation damage in metals produces complex spatial and temporal patterns of point defects. These defects strongly influence swelling, creep, and structural reliability in nuclear environments. Classical rate-theory models describe only the average defect concentration. They cannot explain the formation of spatially organized microstructures. Earlier continuum models, such as Selyshchev’s reaction–diffusion model, introduced elastic interactions to describe defect ordering. However, those models were deterministic and relied on oversimplified physical assumptions. In this study, we present a modified reaction– diffusion model that overcomes these limitations. The model introduces three major extensions. First, it includes a spatially resolved temperature field that accounts for heat diffusion and recombination heating. Second, it incorporates stochastic defect generation using multiplicative Ornstein–Uhlenbeck noise to represent irradiation randomness. Third, it introduces nonlocal elastic interactions described by a tunable Fourier kernel that controls the interaction range. Numerical simulations in this study show a noise-induced transition from uniform defect accumulation to persistent periodic structures with alternating defect-rich and defect-poor regions. Fourier analysis results identify a dominant wavelength that scales linearly with the elastic interaction range. Simulations for iron (Fe), nickel (Ni), and tungsten (W) reproduce experimentally observed defect spacings and clustering behaviour. Parameter sweep results yield a state diagram that distinguishes uniform, patterned, and noise-dominated regimes. The results show that stochastic fluctuations play a constructive role in defect self-organization. Elastic interactions determine the spatial scale of the resulting structures. The proposed framework provides a predictive link between microscopic irradiation kinetics and experimentally observed defect patterns in metals. Scaling ; Fourier transform ; Crystallographic defect ; Diffusion ; Excitation ; Fourier analysis ; Tungsten ; Morphing ; Cluster analysis ; Stochastic modelling Fusion materials and technologies ; Nuclear Materials and Properties ; Microstructure and mechanical properties
Authors: Muhammad Rizwanur Rahman | James P. Ewen | Li Shen | D. M. Heyes | Daniele Dini | Edward R. Smith
Source: Journal of Fluid Mechanics (article, 2025-04-15)
Field: Chemistry — Organic Chemistry

Nanoscale surfactant transport: bridging molecular and continuum models Surfactant transport is central to a diverse range of natural phenomena with numerous practical applications in physics and engineering. Surprisingly, this process remains relatively poorly understood at the molecular scale. Here, we use non-equilibrium molecular dynamics (NEMD) simulations to study the spreading of sodium dodecyl sulphate on a thin film of liquid water. The molecular form of the control volume is extended to a coordinate system moving with the liquid–vapour interface to track surfactant spreading. We use this to compare the NEMD results to the continuum description of surfactant transport on an interface. By including the molecular details in the continuum model, we establish that the transport equation preserves substantial accuracy in capturing the underlying physics. Moreover, the relative importance of the different mechanisms involved in the transport process is identified. Consequently, we derive a novel exact molecular equation for surfactant transport along a deforming surface. Close agreement between the two conceptually different approaches, i.e. NEMD simulations and the numerical solution of the continuum equation, is found as measured by the surfactant concentration profiles, and the time dependence of the so-called spreading length. The current study focuses on a relatively simple specific solvent–surfactant system, and the observed agreement with the continuum model may not arise for more complicated industrially relevant surfactants and anti-foaming agents. In such cases, the continuum approach may fail to predict accompanying phase transitions, which can still be captured through the NEMD framework. Bridging (networking) ; Nanoscopic scale ; Pulmonary surfactant ; Materials science ; Mechanics ; Nanotechnology ; Physics ; Computer science ; Thermodynamics Surfactants and Colloidal Systems ; Enhanced Oil Recovery Techniques ; Polymer Surface Interaction Studies
Authors: Dominika Lastik | Asuka Kounosu | Mehmet Dayı | Akemi Yoshida | Akito Fujihira | Kieran Reynolds | Vicky L. Hunt | Taisei Kikuchi
Source: Scientific Reports (article, 2025-07-01)
Field: Materials Science — Biomaterials

Small non-coding RNAs have predicted roles in reproductive biology and transposable element regulation in the parasitic worm Strongyloides venezuelensis The gastrointestinal parasitic nematode Strongyloides spp. has a unique life cycle that alternates between a parasitic generation that reproduces through mitotic parthenogenesis and a dioecious free-living sexually reproducing generation. Adult females from these two generations are genetically identical, making them an informative model to identify molecular differences between parasitic and free-living lifestyles and understand different reproductive strategies. We investigated the expression of small RNAs (sRNAs) that are either enriched for a 5' monophosphate modification (5'pN) or are 5' modification-independent, across five life cycle stages of the rodent parasite Strongyloides venezuelensis. We identified miRNAs and small-interfering RNAs expressed by S. venezuelensis that are predicted to target and regulate the expression of protein-coding genes and transposable elements (TEs). Three previously unreported classes of sRNA were identified: (1) 25Gs with a putative role in reproduction in adult females, (2) tRNA-derived 24-28 nt sRNAs (tsRNAs) which are predicted to target TEs in free-living females, and (3) 5'pN-enriched 26-29Cs with 5' CGAATCC and 3' TTT motifs expressed in parasitic females. We also confirmed that S. venezuelensis expresses the 27G class of sRNAs involved in TE regulation, which was previously identified in the rodent parasite Strongyloides ratti. Taken together, these results provide new insights into the role of sRNAs in reproductive biology and parasitism. Transposable element ; Biology ; Strongyloidiasis ; Strongyloides ; Strongyloides stercoralis ; Helminths ; Computational biology ; Genetics ; Zoology ; Genome ; Gene Magnesium Alloys: Properties and Applications ; Aluminum Alloy Microstructure Properties ; Circular RNAs in diseases
Authors: P. B. Trivedi | Ravin Jugade
Source: Journal of ISAS (article, 2025-04-29)
Field: Chemistry — Analytical Chemistry

Kinetic study of leaching behavior of electrolytic elements from leafy vegetables This study aims to compare leaching of ions such as sodium, potassium, calcium under variable conditions in different leafy vegetables and suggest suitable leaching parameters. Four leafy vegetables namely, Spinach, Fenugreek, Slender Amaranth and Red calico Amaranth were selected for these studies. Three leaching conditions were carefully chosen at two different temperatures with stirring and one condition without stirring. The kinetic studies on leaching rates were carried out for the same to provide evidence for extent of leaching and time required for equilibrium leaching. It was found that by the end of 120 minutes almost 75 – 95% ions were leached out and the process followed pseudo second order mechanism. The thermodynamic studies were also carried out, that indicated that leaching was a spontaneous process with positive energy of activation under all conditions. Leaching (pedology) ; Leafy vegetables ; Electrolyte ; Kinetic energy ; Chemistry ; Metallurgy ; Environmental science ; Pulp and paper industry ; Materials science ; Food science ; Engineering ; Soil science ; Physics ; Electrode ; Physical chemistry Heavy Metals in Plants ; Extraction and Separation Processes ; Recycling and Waste Management Techniques