jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hongjian Liu | Shihang Wang | Yifan Wu | Shiming Xu | Xiyao Li | Wang Ni | Chuang Zhang | Shengtao Li
Source: High Voltage (article, 2025-12-01)
Field: Materials Science — Materials Chemistry

Additive Interaction Effect on High‐Temperature Stability of XLPE Insulation for High‐Voltage Cables ABSTRACT The high‐voltage cable is one of the key equipment for power transmission, and its reliable operation depends on the crosslinked polyethylene (XLPE) insulation. The XLPE insulation not only requires excellent dielectric performance but also remarkable high‐temperature stabilities, including the antiscorching characteristic during the extrusion process evaluated by the torque curves, antioxidation properties measured by oxidation induction time (OIT) and the thermal elongation determined by the hot set method. In general, the high‐temperature stabilities are significantly influenced by the additives. This paper proposes and substantiates the concept of regulating the high‐temperature stabilities of XLPE insulation by the synergistic effects of antioxidants and crosslinking agents. Specifically, the positive effect of antioxidants on the antiscorching characteristic, thermal elongation and OIT of XLPE insulation is related with the dicumyl peroxide content. This study illustrates the intricate correlation between the high‐temperature stabilities of XLPE insulation and the additives, thereby offering valuable guidance for the formulation design of XLPE insulation for better performance. Polyethylene ; Elongation ; Extrusion ; Thermal stability ; Dielectric ; Thermal insulation ; Dielectric strength ; Thermal High voltage insulation and dielectric phenomena ; Polymer crystallization and properties ; Polymer Science and PVC
Authors: K. Liu | Haoyuan Chen | Timur İslamoğlu | Andrew Rosen | Xijun Wang | Omar K. Farha | Randall Q. Snurr
Source: Molecular Systems Design & Engineering (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Computational investigation of the impact of metal–organic framework topology on hydrogen storage capacity A topologically diverse MOF dataset, NU-topoMOF-2025, was constructed and screened to identify topology-based design rules for materials with enhanced hydrogen storage performance. Hydrogen storage ; Topology (electrical circuits) ; Metal-organic framework ; Hydrogen ; Metal ; Materials science ; Environmental science ; Computer science ; Chemistry ; Engineering ; Metallurgy ; Organic chemistry ; Electrical engineering Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; Covalent Organic Framework Applications
Authors: Liang Zou | Zheng Liu | Zhiyun Han | Shoushui Han | Guochang Li | Qingsong Liu
Source: Polymers (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Aging Mechanisms and Performance Degradation of XLPE Submarine Cable Insulation Under Marine Major Anion Effects When the outer sheath of submarine cables is damaged, the degradation of cross-linked polyethylene (XLPE) insulation by anions in seawater becomes a critical factor affecting cable service life. This study investigates 500 kV three-core XLPE insulation and systematically reveals the differential and synergistic degradation mechanisms of major seawater anions (Cl<sup>-</sup>, SO<sub>4</sub><sup>2-</sup>, HCO<sub>3</sub><sup>-</sup>). Accelerated aging tests at 90 °C were conducted using solution systems simulating both single-ion and composite environments, combined with electrical performance evaluation, Fourier transform infrared spectroscopy (FTIR), and scanning electron microscopy (SEM). Results show that seawater causes significantly greater deterioration of resistivity, breakdown strength, and molecular structure than any single-ion solution. Mechanistic analysis demonstrates that Cl<sup>-</sup> induces nucleophilic substitution, SO<sub>4</sub><sup>2-</sup> promotes oxidative chain scission, and HCO<sub>3</sub><sup>-</sup> facilitates hydrolysis via pH regulation, while their coexistence produces nonlinear synergistic effects through oxidative reactions, electrochemical coupling, and ion transport. This work provides the first systematic comparison of individual and combined anion effects on XLPE, offering new mechanistic insights and quantitative evidence for understanding multi-ion degradation, with implications for insulation material design, protective strategies, and service life prediction of submarine cables. Submarine ; Degradation (telecommunications) ; Seawater ; Service life ; Polyethylene ; Fourier transform infrared spectroscopy ; Artificial seawater ; Ion High voltage insulation and dielectric phenomena ; Smart Materials for Construction ; Corrosion Behavior and Inhibition
Authors: Adarsh V. Kalikadien | Niels J. van der Lem | Cecile Valsecchi | Laurent Lefort | Evgeny A. Pidko
Source: Digital Discovery (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Unveiling the impact of ligand configurations and structural fluxionality on virtual screening of transition-metal complexes Virtual screenings that ignore configurational diversity can misrepresent catalyst space. Using DFT, we show many transition metal complexes are fluxional, with multiple stable configurations and transferable global, but not local, descriptors. Ligand (biochemistry) ; Virtual screening ; Transition (genetics) ; Transition metal ; Computational chemistry ; Chemistry ; Crystallography ; Statistical physics ; Chemical physics ; Physics ; Biochemistry ; Molecular dynamics Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Meysam Hemmati | Amir Hossein Q. Selakjan | Forough Ghasemi
Source: Scientific Reports (article, 2025-02-03)
Field: Materials Science — Materials Chemistry

Iron(III) edta-accelerated growth of gold/silver core/shell nanoparticles for wide-range colorimetric detection of hydrogen peroxide As a naturally occurring reducing and oxidizing agent, hydrogen peroxide (H<sub>2</sub>O<sub>2</sub>) has a role in several biotic and abiotic processes. Hence, the onsite, precise, and rapid determination of H<sub>2</sub>O<sub>2</sub> is crucial. Herein, we propose a method for colorimetric detection of H<sub>2</sub>O<sub>2</sub> on the basis of hindered formation of gold/silver core/shell nanoparticles. We used ascorbic acid (AA) as the electron donor to reduce silver ions (Ag<sup>+</sup>) to be shelled around gold nanoparticles and iron(III) edta as an accelerator reactant. Upon reduction of Ag<sup>+</sup>, owing to the formation of core/shell nanoparticles, the color of the system changes from pink to yellow/orange in the spherical nanoparticles and from pink to purple/blue/green/yellow/orange in the nanorods. The nanorods distinguished color in a rainbow manner for higher concentrations of H<sub>2</sub>O<sub>2</sub>, and spherical nanoparticles were critical in the sensitive detection of lower concentrations of H<sub>2</sub>O<sub>2</sub>. H<sub>2</sub>O<sub>2</sub> scavenges AA electrons and therefore inhibits core/shell formation and, consequently, restrains the system's spectral shift and color change. This characteristic was exploited to measure different concentrations of H<sub>2</sub>O<sub>2</sub>. Under well-optimized conditions, various concentrations of H<sub>2</sub>O<sub>2</sub> ranging from 1.0 to 50 µΜ have shown an acceptable linear relationship with different colors and, with a limit of detection (LOD) of 230 nM. Furthermore, various real samples were examined to confirm the practicality of our developed probe. Hydrogen peroxide ; Nanoparticle ; Materials science ; Colloidal gold ; Nanotechnology ; Shell (structure) ; Chemistry ; Nuclear chemistry ; Chemical engineering ; Biochemistry Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors ; Biosensors and Analytical Detection
Authors: Xiaole Han | Tao Zhou | Jianming Xu | Shu-Feng Zhang | Yezhou Hu | Yi Liu
Source: Chemosensors (article, 2025-06-11)
Field: Materials Science — Polymers and Plastics

Integrated Perspective on Functional Organic Electrochemical Transistors and Biosensors in Implantable Drug Delivery Systems Although traditional drug delivery methods are widely used in clinical practice, their inherent limitations often compromise therapeutic efficacy. Therefore, the development of more precise and efficient drug delivery systems is essential to enhance treatment outcomes and reduce adverse effects. Implantable drug delivery systems (IDDSs) represent intelligent platforms capable of autonomously regulating drug release in response to a patient’s physiological state. By enabling controlled release and personalized dosing, IDDSs have been widely applied in the management of chronic conditions such as diabetes and cancer. With ongoing technological advancements, modern IDDSs must meet increasing demands for both precision delivery and real-time physiological monitoring. In this context, organic electrochemical transistor (OECT)-based biosensors, known for their high sensitivity and excellent real-time signal processing capabilities, have demonstrated significant advantages in early diagnosis and continuous pathological monitoring. While both IDDS and OECT technologies have shown promising progress individually, challenges remain in achieving long-term stability, biocompatibility, scalable manufacturing, and system-level integration. This review systematically summarizes recent advances in IDDSs and functional OECT-based biosensors across various application domains. Furthermore, it explores potential future directions for their combined development, focusing on technological convergence, materials innovation, interdisciplinary collaboration, and the design of intelligent control systems. Looking ahead, the seamless integration of OECT-based biosensors with IDDSs holds the potential to create more precise and efficient closed-loop therapeutic platforms, accelerating progress in the fields of personalized and precision medicine. Perspective (graphical) ; Nanotechnology ; Biosensor ; Drug delivery ; Drug ; Electrochemistry ; Materials science ; Transistor ; Pharmacology ; Medicine ; Computer science ; Chemistry ; Engineering ; Electrical engineering ; Electrode ; Voltage Conducting polymers and applications ; Electrochemical sensors and biosensors ; Analytical Chemistry and Sensors
Authors: Shagana Kukendran | Hamza K. Khattak | Kari Dalnoki‐Veress | Alex Adronov
Source: Journal of Polymer Science (article, 2025-09-25)
Field: Materials Science — Materials Chemistry

Crosslinking Poly(Tetrazine) Decorated Single‐Walled Carbon Nanotubes via Inverse Electron Demand Diels‐Alder Reaction for Film Fabrication ABSTRACT Thin films of single‐walled carbon nanotubes (SWNTs) were produced by first dispersing them using a conjugated poly(tetrazine) polymer wrapper, followed by filtration through a teflon membrane. The tetrazine units of the polymer wrapper are highly reactive toward trans‐cyclooctene (TCO) via the inverse‐electron‐demand Diels‐Alder (IEDDA) reaction. This reactivity allows crosslinking of the SWNT film post‐fabrication by using a crosslinker bearing multiple TCO groups. A series of polyethylene glycol (PEG) crosslinkers of different lengths with trans‐cyclooctene (TCO) end‐groups was synthesized and used to crosslink the SWNT films. Characterization of the crosslinking chemistry was carried out using scanning electron microscopy as well as FTIR and Raman spectroscopy, providing evidence for crosslink formation. Bulk and surface mechanical properties of the resulting films were studied using a home‐built mechanical analyzer as well as quantitative nanomechanical mapping using an atomic force microscope. These studies showed that crosslinked films exhibit a lower modulus, indicating a reduction in film stiffness post‐crosslinking. Overall, these studies demonstrate the utility of the IEDDA reaction in forming free‐standing, crosslinked films of polymer‐decorated SWNTs. Carbon nanotube ; Polymer ; Raman spectroscopy ; Reactivity (psychology) ; Fabrication ; Scanning electron microscope ; Polyethylene glycol ; Polyethylene Carbon Nanotubes in Composites ; Nanotechnology research and applications ; Graphene research and applications
Authors: Manuel Ojeda | Benito de Celis Alonso | J.E. Espinosa | E. Cruz‐Zaragoza | R. Palomino‐Merino
Source: Micromachines (article, 2025-06-07)
Field: Materials Science — Materials Chemistry

Optical Properties of BaAl2O4 Due to Cerium Doping and Heat Treatment in Different Atmospheres The luminescent properties of cerium-doped barium aluminate (BaAl<sub>2</sub>O<sub>4</sub>) samples with varying Ce concentrations (0-1.1 mol%) prepared either in an air or nitrogen-reduced atmosphere are presented. This work provides the first detailed comparison of the material's structural, luminescent, and chromatic properties at different doping levels and thermal treatments. X-ray diffraction analysis confirmed the hexagonal crystal structure of barium aluminate. Samples treated in an air atmosphere exhibited crystallite sizes of 58.5 nm for undoped samples and 45.7 nm for doped samples. In contrast, those treated under nitrogen showed smaller crystallite sizes, i.e., 39.8 nm for undoped and 42.3 nm for doped samples, respectively. XPS analysis indicated that the nitrogen-reduced atmosphere minimized Ce oxidation, favoring the presence of Ce<sup>3+</sup>. The bandgap values of the material were 4.0 eV and 5.6 eV for the air and for the nitrogen atmosphere, respectively. Photoluminescence spectra showed maxima at 357 nm (air) and 386 nm (nitrogen), attributed to <i>4f-5d</i> transitions of Ce. The samples under air atmosphere showed longer lifetimes values (0.94 ns) compared to those in a nitrogen atmosphere (0.40 ns). These results suggest that thermal treatment in an air atmosphere promoted better structural order and higher photoluminescence efficiency, while treatment in a nitrogen-reduced atmosphere increased defect formation, shortening the lifetime. Chromaticity coordinate analysis showed that the cerium ion dopant influenced the blueish emission color in both samples. Cerium ; Doping ; Materials science ; Optoelectronics ; Metallurgy Luminescence Properties of Advanced Materials ; Microwave Dielectric Ceramics Synthesis ; Electronic and Structural Properties of Oxides
Authors: Rishi Ram Mahato | Niranjani Adikessavane | Nandha Kumar Ettikkan | Subhabrata Maiti
Source: Nature Communications (article, 2025-11-12)
Field: Materials Science — Biomaterials

A chemoenzymatic reaction-diffusion system with local inhibition and distal activation Spatiotemporal gating in signal transduction and corresponding activation or inhibition of a biochemical pathway is the hallmark of biological functionality. Herein, through both experimental and computational approaches, we developed a synthetic system to mimic one of the key biological signaling events - local inhibition and distal (long-range) activation (LIDA). The basis of our system lies in the differential diffusivity of - (i) injected dormant activator or pro-activator (Pro-A, urea, fast to diffuse due to non-binding with nanoparticle (NP) in gel matrix) that converts to activator (A, ammonium bicarbonate) via an enzyme (urease) embedded in the hydrogel) and (ii) inhibitor (IN, adenosine triphosphate (ATP), diffusion restricted due to interaction with NP). Here A and IN act as the activator and inhibitor of a base-catalyzed proton transfer reaction in the gel matrix, respectively. The indispensability of ProA to A conversion during diffusion for efficient time-regulated LIDA effect has also been demonstrated. The ability to input spatial gating of pH and reaction activation can potentially be extrapolated to develop neuromorphic self-assembled systems with distal programmability. Activator (genetics) ; Gating ; Enzyme activator ; Signal transduction ; Calmodulin ; Enzyme ; Adenosine triphosphate Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Molecular Sensors and Ion Detection
Authors: Barbara Pascucci | Maria Moccia | Mariarosaria D’Errico | Fabrizio Vetica | Michele Saviano | Francesca Leonelli | Annalisa Masi
Source: International Journal of Molecular Sciences (review, 2025-08-21)
Field: Materials Science — Materials Chemistry

Carbon Dots for Nucleic Acid-Based Diagnostics and Therapeutics: Focus on Oxidative DNA Damage Carbon dots (CDs) are gaining significant attention as multifunctional nanomaterials due to their optical properties, aqueous dispersibility, redox activity, and overall biocompatibility. This review presents a critical overview of the recent advances concerning the application of CDs in nucleic acid-centered diagnostics, with a specific focus on oxidative DNA damage. The use of CDs for the detection of oxidative DNA damage biomarkers, such as 8-oxo-2'-deoxyguanosine (8-oxo-dG), and their potential roles as fluorescent probes in environments related to oxidative stress is discussed in detail. The relationship between surface functionalization and biological performance is examined, highlighting how physicochemical properties dictate both the beneficial and adverse biological responses to CDs. Remarkably, CDs can act as antioxidants, mitigating oxidative damage, or as pro-oxidants, inducing cytotoxic effects, an ambivalent behavior that can be strategically harnessed for cytoprotection or selective tumor cell killing. Overall, this review outlines how CDs can contribute to the development of precision tools for studying oxidative environments affecting nucleic acids, with important implications for both diagnostics and redox-based therapeutic strategies of human diseases. Nucleic acid ; DNA ; Oxidative damage ; Nanotechnology ; Chemistry ; DNA damage ; Oxidative stress ; Computational biology ; Biochemistry ; Biology ; Materials science Carbon and Quantum Dots Applications ; Advanced biosensing and bioanalysis techniques ; Nanocluster Synthesis and Applications
Authors: Syeda Shakira Akter | M. Ajay Babu | Sake Millat Imame | Md. Kamrul Hossain | Faisal Islam Chowdhury
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Combined DFT and experimental study of CuO and Ni–CuO nanoparticles: structural characterization, photocatalytic degradation, and antimicrobial activities In this study, pure and nickel-doped copper oxide (CuO and Ni-CuO) nanoparticles were synthesized <i>via</i> a sol-gel route and comprehensively characterized to investigate their structural, electronic, photocatalytic, and antimicrobial properties. X-ray diffraction (XRD) confirmed the formation of monoclinic CuO with successful Ni incorporation, evidenced by peak broadening and lattice strain. Field emission scanning electron microscopy (FESEM) and energy-dispersive X-ray spectroscopy (EDX) analyses revealed quasi-spherical morphologies and homogeneous Ni doping, while FTIR spectra confirmed Cu-O bonding with subtle changes induced by Ni substitution. Photocatalytic degradation of methylene violet (MV) dye under UV irradiation demonstrated enhanced efficiency for Ni-CuO (88.62% at 20 ppm) compared to pure CuO (84.92%), with kinetics following a pseudo-first-order model. Additionally, Ni-CuO exhibited improved antimicrobial activity against Gram-positive and Gram-negative bacteria as well as <i>Candida albicans</i>, achieving up to 99.72% inhibition at 250 μg mL<sup>-1</sup>. To support the antimicrobial findings, molecular docking studies were performed using Cu<sub>4</sub>O<sub>4</sub> and Ni-doped Cu<sub>3</sub>NiO<sub>4</sub> nanoclusters against microbial target proteins. The Ni-doped nanocluster displayed stronger binding affinities with key proteins from <i>E. coli</i>, <i>S. typhi</i>, and <i>Candida albicans</i>, forming stabilizing interactions such as hydrogen bonds, metal-acceptor contacts, and π-sulfur bonds. These interactions were especially pronounced in the <i>Candida</i> model, aligning well with experimental inhibition data. Density Functional Theory (DFT) calculations on Cu<sub>4</sub>O<sub>4</sub> and Ni-doped Cu<sub>3</sub>NiO<sub>4</sub> nanoclusters revealed modifications in bond lengths, HOMO-LUMO gaps, and charge distribution upon doping, which correlated well with experimental observations. Notably, partial density of states (PDOS) and charge analyses indicated increased electronic delocalization and orbital hybridization in Ni-CuO, supporting its superior photocatalytic and antimicrobial performance. This integrative study provides atomistic insight into the structure-property relationships of doped CuO nanostructures, underscoring their potential for multifunctional environmental and biomedical applications. Nanoclusters ; Photocatalysis ; Density functional theory ; Monoclinic crystal system ; Hydrogen bond ; Antimicrobial ; Fourier transform infrared spectroscopy ; Spectroscopy Copper-based nanomaterials and applications ; Nanoparticles: synthesis and applications ; Laser-Ablation Synthesis of Nanoparticles
Authors: Alexis Munyentwali | Yang Yu | Khai Chen Tan | Qijun Pei | Zhongyan Huang | Anan Wu | Teng He | Ping Chen
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Exploring the potential of a potassium 4-piperidinolate/4-pyridinolate pair for reversible hydrogen storage This reversible hydrogen storage system is based on a molecular engineering strategy that combines the effects of ring nitrogen and alkali metal in a single molecule to modulate dehydrogenation thermodynamics. Hydrogen storage ; Potassium ; Chemistry ; Hydrogen ; Computer science ; Materials science ; Organic chemistry Metal-Organic Frameworks: Synthesis and Applications ; Inorganic Fluorides and Related Compounds ; Catalysis for Biomass Conversion
Authors: Ahmad Royani | Muhammad Hanafi | Abhinay Thakur | A. Zarrouk | Nabisab Mujawar Mubarak | Azwar Manaf
Source: Scientific Reports (article, 2025-10-05)
Field: Materials Science — Materials Chemistry

Electrochemical and computational investigation of Tinospora cordifolia fractions as a novel corrosion inhibitor for carbon steel in seawater medium This study employed electrochemical techniques and computational analyses to evaluate the efficacy of Tinospora cordifolia fraction (TCF) as an anticorrosion agent for carbon steel in a seawater medium. Electrochemical methods were employed to investigate the corrosion performance of carbon steel with and without TCF at different concentrations (25 to 150 mg.L<sup>-1</sup>) and temperatures (300 K to 320 K). The findings revealed that TCF significantly decreased the corrosion current density, exhibiting its efficacy as a corrosion inhibitor. The inhibition efficiency increases with the concentration of TCF and decreases with rising temperature. The most excellent value of efficiency inhibition corrosion based on concentration is around 90.89% (PDP) and 92.25% (EIS) with the addition of 150 mg.L<sup>-1</sup> of TCF. The temperature dependence of the inhibitor efficiency shows that its performance decreases slightly (from 90.89% to 83.74%) with increasing temperature (from 300 to 320 K), but remains effective even at high temperatures. The inhibitor exhibited a mixed-type inhibitory mechanism, although it tends to reduce the cathode oxygen reaction (cathodic-type). Adsorption studies revealed that bioactive compounds from TCF adhered to the steel surface, following the Langmuir isotherm, with a negative free energy value (ΔGads = - 26.73 kJ/mol at 300 K), indicating spontaneous adsorption. Computational analyses with density functional theory (DFT) confirmed the molecular interactions between moupinamide (the dominant active substance in TCF) and the steel surface in corrosion inhibition. This study highlights the effectiveness of TCF as a corrosion inhibitor and elucidates its inhibition mechanism, sorption behaviour, and fundamental molecular interactions. Corrosion ; Electrochemistry ; Carbon steel ; Corrosion inhibitor ; Langmuir adsorption model ; Adsorption ; Seawater Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals