jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Yuntao Huang | Yao Wu | Tiantian Wu | Jianwei Chen | Sijin Wang | Kan‐Hao Xue | Zhengqian Fu | Wen Dong | Ting Zheng | Shujun Zhang | Jiagang Wu
Source: Science Advances (article, 2025-09-05)
Field: Materials Science — Materials Chemistry

Unleashing pyroelectricity enhancement via phase transition–driven defect alignment in KNN-based ferroelectrics The pyroelectric effect plays a critical role in thermal imaging and energy harvesting. Despite extensive efforts to enhance performance through doping and composite engineering, the mechanisms underlying defect dipole coupling with phase structures remain poorly understood, impeding the advancement of defect-engineered symmetry modulation. Here, we report an abnormal pyroelectric phenomenon where the pyroelectric coefficient (<i>p</i>) increases notably when poling temperature exceeds the orthorhombic-to-tetragonal phase transition temperature (<i>T</i><sub>O-T</sub>) in potassium sodium niobate ceramics. The <i>p</i> at 200°C (<i>p</i> = 45.4 × 10<sup>-4</sup> C m<sup>-2</sup> K<sup>-1</sup>) rises more than sevenfold compared to poling within the orthorhombic phase (<i>p</i> = 6.5 × 10<sup>-4</sup> C m<sup>-2</sup> K<sup>-1</sup>), representing the highest value reported to date and offering benefit for high-temperature thermal sensing. A dual mechanism is proposed, involving rigid-ion displacement and defect dipole alignment, which respectively contribute to increased displacement charge and space charge. Our findings establish a paradigm for optimizing high-temperature pyroelectrics through a simple, symmetry-confined thermal poling. Pyroelectricity ; Phase transition ; Materials science ; Ferroelectricity ; Phase (matter) ; Transition (genetics) ; Nanotechnology ; Optoelectronics ; Condensed matter physics ; Physics ; Chemistry ; Dielectric Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Acoustic Wave Resonator Technologies
Authors: Agnes Åhl | Aleksander Jaworski | Elisabetta Nocerino | Marlene Andersson | Mika H. Sipponen | Fanni Jurànyi | Lennart Bergström
Source: Small Structures (article, 2025-07-20)
Field: Materials Science — Biomaterials

Hydration‐ and Temperature‐Dependent Rotational Dynamics and Water Diffusion in Nanocellulose Nanocellulose is a promising alternative to fossil‐derived materials, but its development is hindered by a limited understanding of cellulose–water interactions. Herein, quasielastic neutron scattering (QENS) is used to investigate how hydration and temperature affect the localized rotations in cellulose nanocrystals (CNC) and the diffusion of mobile water. QENS reveals that the C6 hydrogens and the C6 OH in the surface regions of CNC exhibit an isotropic rotation. The extracted mean square displacement shows that hydration enhances the overall hydrogen mobility in the cellulose chains. The mobile water diffusion at 270 K is unaffected by cellulose and consistent with diffusion of supercooled bulk water. At 310 K, the diffusion slows compared to bulk water, consistent with water diffusing on the CNC surface. Decoupling of the translational and rotational motion provides insight into the local cellulose–water motions. The localized motions of the nondiffusing water are found to be coupled with cellulose at 310 K, indicating a more complex dynamics at higher temperature. These findings provide new insights into how hydration modulates hydrogen mobility in cellulose, highlighting the interplay between water diffusion and molecular motion. Nanocellulose ; Rotational dynamics ; Rotational diffusion ; Dynamics (music) ; Diffusion ; Chemical physics ; Materials science ; Chemical engineering ; Chemistry ; Nanotechnology ; Thermodynamics ; Cellulose ; Physics ; Engineering ; Organic chemistry ; Acoustics Advanced Cellulose Research Studies ; Electrohydrodynamics and Fluid Dynamics ; Advanced Materials and Mechanics
Authors: Abhishek K. Arya | Mohsen Koohestani | Thomas Schlinquer | R. Perdriau
Source: IEEE Access (article, 2025-12-24)
Field: Materials Science — Electronic, Optical and Magnetic Materials

A Comprehensive Review of Multiband Electromagnetic Metasurface Structures for Absorption and Wave Manipulation Applications Multiband metasurfaces have attracted significant attention as compact and multi-functional platforms for electromagnetic (EM) absorption and wave manipulation. This paper reviews recent advances in multiband absorbers, frequency selective surfaces (FSS), and polarization converters, emphasizing their operating principles, structural configurations, and performance trade-offs. Particular attention is given to the dimensional and resonator aspects of metasurfaces, highlighting how unit-cell geometry, periodicity, and resonant structures directly influence (1) absorption efficiency, angular stability, and operating frequency in absorbers, and (2) spectral selectivity, bandwidth control, and miniaturization in FSS, and (3) conversion efficiency, bandwidth, and polarization purity in polarization converters. These interdependent parameters provide key guidelines for designing compact yet high-performance metasurfaces across different functionalities. Multiband absorbers exploit impedance matching and multi-resonant unit-cell to achieve near-unity absorption across multiple frequency bands, with applications in stealth, electromagnetic interference (EMI) suppression, and RF energy harvesting. FSS structures integrate nested or hybrid resonators within subwavelength cells to deliver high selectivity, angular stability, and miniaturized filtering for communication and radar systems. Polarization converters extend metasurface functionality by enabling linear-to-linear and linear-to-circular transformations within ultra-thin platforms, addressing the growing demand for polarization-agile devices in modern wireless and sensing applications. By identifying limitations and opportunities, this review underscores the role of multiband metasurfaces as enabling technologies for next-generation EM systems. Resonator ; Bandwidth (computing) ; Polarization (electrochemistry) ; Miniaturization ; Metamaterial ; Wireless ; Electromagnetic radiation ; Impedance matching ; Radar Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies
Authors: A G Varias
Source: Corrosion and Materials Degradation (article, 2025-02-06)
Field: Materials Science — Metals and Alloys

Chemical Equilibrium Fracture Mechanics—Hydrogen Embrittlement Application Chemical Equilibrium Fracture Mechanics (CEFM) studies the effect of chemical reactions and phase transformations on crack-tip fields and material fracture toughness under chemical equilibrium. An important CEFM direction is hydrogen-induced embrittlement of alloys, due to several industrial applications, including those within the industrial value chain of hydrogen that is under development, which, according to European and international policies, are expected to contribute significantly to the replacement of fossil fuels by renewable energy sources. In the present study, the effect of hydrogen on the crack-tip fields of hydride- and non-hydride-forming alloys is examined. The crack-tip stress and hydrogen concentration distributions are derived under hydrogen chemical equilibrium, which is approached by considering the coupling of the operating physical mechanisms. In all cases, analytic relations are derived, thus facilitating integrity assessments, i.e., without the need to rely on complicated numerical methods, expected to lead to the development of respective tools in industrial applications. It is shown that, in the case of hydride precipitation, there are significant deviations from the K, HRR, and Prandtl fields, and, thus, the well-known approaches of Linear Elastic Fracture Mechanics (LEFM) and Elastic–Plastic Fracture Mechanics (EPFM) need to be accordingly modified/extended. Hydrogen embrittlement ; Embrittlement ; Materials science ; Fracture mechanics ; Environmental stress fracture ; Hydrogen ; Fracture (geology) ; Mechanics ; Metallurgy ; Composite material ; Physics ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Fatigue and fracture mechanics
Authors: Chiara Colombo | L.B. Peral | Marcos Bueno | I. Fernández-Pariente
Source: Engineering Fracture Mechanics (article, 2025-07-20)
Field: Materials Science — Metals and Alloys

Integrated experimental and multi-trapping finite element approach to estimate critical hydrogen concentrations and embrittlement in CrMo steel The paper presents a numerical study on a CrMo martensitic steel experiencing hydrogen embrittlement with enhanced localized plasticity mediated by decohesive mechanisms. Experimental inputs, including stress-strain curves, trap energies and densities, initial hydrogen concentration CL0 and diffusion coefficient, were inputted into a cohesive zone model. The model suggests quantifying embrittlement with three parameters: the critical concentration at the tip, the concentration peak ahead of the tip and the distance of the peak from the tip. The simulations at the two test speeds of 1 and 0.01 mm/min revealed that dislocation traps dominate at the crack initiation, with a critical hydrogen concentration at the tip of 2.5 CL0, independent of the test speed. As propagation advances, the critical hydrogen concentration decreases to the asymptotic value of 1.5 CL0. This trend changes as a function of the test speed: the lower the speed, the higher the time hydrogen has to move to the tip, t... Finite element method ; Hydrogen embrittlement ; Embrittlement ; Materials science ; Hydrogen ; Trapping ; Structural engineering ; Metallurgy ; Engineering ; Chemistry ; Corrosion Hydrogen embrittlement and corrosion behaviors in metals ; Material Properties and Failure Mechanisms ; Corrosion Behavior and Inhibition
Authors: Taras Holubets
Source: Research Square (preprint, 2025-05-23)
Field: Materials Science — General Materials Science

Mathematical modeling of mechanical thermodiffusion processes under influence of microwave irradiation Microwave irradiation ; Microwave ; Irradiation ; Materials science ; Mechanics ; Physics ; Computer science ; Nuclear physics ; Telecommunications Material Properties and Applications ; Field-Flow Fractionation Techniques ; Iron and Steelmaking Processes
Authors: Chaolong Yang | Reihaneh Amirbeigiarab | Sönke Buttenschön | E. Pehlke | Olaf M. Magnussen
Source: Angewandte Chemie International Edition (article, 2025-01-27)
Field: Chemistry — Electrochemistry

Non‐Monotonic Variation of Potential‐Dependent Surface Diffusion at Electrochemical Interfaces in the Presence of Coadsorbates The influence of coadsorbed ions on adsorbate diffusion, an inherent effect at solid-liquid interfaces, was studied for adsorbed sulfur on Ag(100) electrodes in the presence of bromide or iodide. Quantitative in situ high-speed scanning tunnelling microscopy (video-STM) measurements were performed both in the potential regime of the c(2×2) halide adlayer at its saturation coverage and in the regime of a disordered adlayer where the halide coverage increases with potential. These studies reveal a surprising non-monotonic potential dependence of S<sub>ad</sub> diffusion with an initial increase with halide coverage, followed by a decrease upon halide adlayer ordering into the c(2×2) structure. Density functional theory (DFT) and Monte Carlo (MC) simulations only qualitatively reproduce the rise in S<sub>ad</sub> mobility with halide coverage, suggesting that many-adsorbate interactions and the presence of the electrolyte need to be considered. Halide ; Iodide ; Chemistry ; Electrolyte ; Diffusion ; Electrochemistry ; Saturation (graph theory) ; Bromide ; Chemical physics ; Surface diffusion ; Ion ; Scanning tunneling microscope ; Electrode potential ; Electrochemical potential ; Density functional theory ; Halogen ; Adsorption ; Analytical Chemistry (journal) ; Electrode ; Inorganic chemistry ; Physical chemistry ; Materials science ; Computational chemistry ; Nanotechnology ; Thermodynamics ; Physics Electrochemical Analysis and Applications ; Spectroscopy and Quantum Chemical Studies ; Advanced Thermoelectric Materials and Devices
Authors: Tomasz P. Dutka | Tae Hyun Jung | Chang Sub Shin
Source: Journal of High Energy Physics (preprint, 2025-05-21)
Field: Chemistry — Organic Chemistry

What happens when supercooling is terminated by curvature flipping of the effective potential? A bstract We explore the nature of a certain type of supercooled phase transition, where the supercooling is guaranteed to end due to the curvature of the finite-temperature effective potential at the origin experiencing a sign flip at some temperature. In such models the potential barrier trapping the scalar field at the meta-stable origin is quickly vanishing at the temperature scale of the phase transition. It is therefore not immediately clear if critical bubbles are able to form, or whether the field will simply transition over the barrier and smoothly roll down to the true minimum. To address this question, we perform lattice simulations of a scalar potential exhibiting supercooling, with a small barrier around the origin, and qualitatively determine the fate of the phase transition. Our simulations indicate that, owing to the required flatness of the potential, the scalar field remains trapped around the origin such that the phase transition generically proceeds via the nucleation and expansion of true-vacuum bubbles. We comment on the possible gravitational wave signals one might expect in a concrete toy model and discuss the parameter space in which bubble percolation is and isn’t expected. Supercooling ; Curvature ; Physics ; Geometry ; Mathematics ; Thermodynamics Fullerene Chemistry and Applications ; Advanced Thermoelectric Materials and Devices ; Organic and Molecular Conductors Research
Authors: Ahmed A. Al‐Amiery | Lina M. Shaker
Source: Materials Chemistry and Physics (article, 2025-10-03)
Field: Materials Science — Materials Chemistry

Smart and green corrosion inhibitors: Mechanisms, computational tools, and sustainable protection strategies Corrosion ; Sustainability ; Scalability ; Corrosion inhibitor ; Environmentally friendly ; Sustainable design Corrosion Behavior and Inhibition ; Concrete Corrosion and Durability ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Chiamaka Gift Iwegbulam | Oluwatoba Emmanuel Oyeneyin | Ogunyemi Olajide Oderinlo | Damilola A. Omoboyowa | Niyi Samuel Adelakun | Oyekanmi Nash | Olaposi Idowu Omotuyi
Source: Discover Chemistry. (article, 2025-05-23)
Field: Chemistry — Organic Chemistry

Arylpyrrole derivatives as anti-malarial agents- in vivo and in silico investigations Plasmodium falciparum, has been found to be resistant to practically every antimalarial medication now on the market. Consequently, it is imperative to develop new antimalarial agents with novel mechanistic pathway to stem the tide of P. falciparum resistance. In this study, the capacity of arylpyrrole-3-carbaldehydes, DPPC(A) to DPPC(E), to target P. falciparum protein kinase 7 was tested. The molecules were optimized using DFT/B3LYP/6-31G(d) level of theory while the pharmacokinetics properties were generated. The compounds were also screened against kinase 7 protease and compared with Pyrimethamine, a standard antimalarial drug via molecular docking technique. Molecular dynamics (MD) simulation was used to investigate the lead molecule’s stability. DPPC(E) was synthesized and in vivo study was carried out. The DFT results revealed the compounds chemical reactivity sites. Pharmacokinetics evaluation showed all the compounds had good drug-like properties and were non-toxic. Molecular docking revealed that DPPC(E) had the best protein interaction with a docking score of − 7.395 kcal/mol while pyrimethamine bound with a score of − 9.511 kcal/mol. MD simulation showed the molecule was stable in the protein core (95 ns) before its exit while pyrimethamine was stable at the binding domain for the simulation period (100 ns). The parasitemia count and percentage parasitemia suppression showed that DPPC(E) significantly (P < 0.05) reduced the parasitemia level but not total clearance from the red blood cells. These results showed DPPC(E) as an ideal candidate for the discovery of new antimalarial drugs. Therefore, it could be used as a template in developing novel antimalarial agents that targets plasmodial kinases. In silico ; Anti malarial ; In vivo ; Pharmacology ; Chemistry ; Computational biology ; Malaria ; Medicine ; Biology ; Biochemistry ; Immunology ; Plasmodium falciparum ; Biotechnology Synthesis and biological activity ; Computational Drug Discovery Methods ; Organic Chemistry Cycloaddition Reactions
Authors: Aziz Arzine | Soumia Ait Assou | Fatima Zahra Guerguer | Khalid Boujdi | Yassine Rhazi | Mohammed Chalkha | Asmae Nakkabi | Mohamed Akhazzane | Joel T. Mague | Samir Chtita | Mohammed El Hassouni | Mohamed El Yazidi
Source: Chemistry & Biodiversity (article, 2025-05-23)
Field: Chemistry — Organic Chemistry

Design, Synthesis, In Vitro, and In Silico Evaluation of Isoxazole–Isoxazoline Conjugates as Potential Antimicrobial Agents A new series of hybrid compounds (5a-h) incorporating both isoxazole and isoxazoline scaffolds has been successfully synthesized, characterized, and assessed for their antimicrobial propriety. The newly synthesized conjugates were characterized through various spectroscopic methods, including FT-IR, 1D and 2D NMR, along with mass spectrometry. The conjugate compounds were subsequently evaluated for their antimicrobial activity against the some pathogenic following bacterial strains. Compounds (5a-d) and (5h) demonstrated notable activity in vitro against Escherichia coli, exhibiting an inhibition zone diameter (IZD) of 16 ± 0.74 mm and an inhibition rate of 80%. This activity is comparable to that of ampicillin, which was selected as a standard for comparison. Compound (5c) exhibited notable efficacy against Bacillus subtilis, with an inhibition rate of 50%. Concurrently, compound (5a) was distinguished by its noteworthy antifungal properties, exhibiting an IZD of 21 ± 0.50 mm (77% inhibition), which is comparable to the standard reference amphotericin B. The minimal inhibitory concentration (MIC) tests indicated that the compound (5h) exhibited notable efficacy against E. coli, B. subtilis, and Candida albicans, with MICs of 10, 10, and 60 µg/mL, respectively, approaching the values of the established standards of amphotericin B and ampicillin. Molecular docking analysis revealed favorable binding affinities of compounds (5a-h) against E. coli, B. subtilis, and C. albicans, outperforming conventional antibiotics. Molecular dynamics simulations were carried out on (5h), the most effective antibacterial and antifungal compound. ADME-Tox evaluation showed high intestinal absorption, especially for (5d) and (5h) (100%), blood retention, and a favorable safety profile with efficient elimination. Chemistry ; ADME ; Antimicrobial ; Bacillus subtilis ; Ampicillin ; Candida albicans ; Escherichia coli ; Amphotericin B ; In vitro ; Isoxazole ; Antibacterial activity ; Conjugate ; Stereochemistry ; Combinatorial chemistry ; Antibiotics ; Microbiology ; Antifungal ; Biochemistry ; Bacteria ; Organic chemistry ; Biology Synthesis and biological activity ; Synthesis and Biological Evaluation ; Phenothiazines and Benzothiazines Synthesis and Activities
Authors: Subhrakant Jena | Boiko Cohen | Maria Rosaria di Nunzio | Abderrazzak Douhal
Source: Chemistry - A European Journal (article, 2025-05-12)
Field: Chemistry — Organic Chemistry

Quercetin•Zirconium Metal Complexes: Insights from Femto to Millisecond Photobehavior Metal complexation modulates the antioxidant properties of many flavonoids, including quercetin (QRT). However, competition between the antioxidant and autoxidation processes limits their longevity. This necessitates a deeper understanding of the fate of QRT phenoxy radicals following antioxidant activity. Here, we report on the formation of QRT•Zr complexes and their photobehaviors, which account for the photochemical reactivity of the generated radicals. In methanol, N, N-dimethylformamide, and water, the UV-visible absorption spectra of the 1:1 and 1:2 complexes exhibit a significant bathochromic shift (50-100 nm) and high global binding constants (1 - 14 × 10<sup>9</sup> M<sup>-2</sup>). While the formation of charge-transfer states through ligand-to-metal charge transfer in the ground state prevents the excited-state intramolecular proton transfer that typically occurs in QRT, it leads to the generation of excited metal-bound ligand radicals. We present details on the dynamics and further relaxation from femto to millisecond regimes of the excited complexes and generated species. The lifetimes of the formed radicals are considerably shorter than those of the free QRT radicals due to rapid back electron transfer, regenerating the neutral complexes. These findings will facilitate the design of other systems for antioxidant activity, photocatalysis, and various applications in chemistry, biochemistry, and biomedicine. Chemistry ; Radical ; Photochemistry ; Bathochromic shift ; Electron transfer ; Excited state ; Ligand (biochemistry) ; Reactivity (psychology) ; Organic chemistry ; Fluorescence Free Radicals and Antioxidants ; Metal complexes synthesis and properties ; Metal-Catalyzed Oxygenation Mechanisms
Authors: Marwa Mohammed Alshaher | Yasser Fakri Mustafa
Source: Applied Chemical Engineering (article, 2025-04-30)
Field: Chemistry — Organic Chemistry

Synthesis of Dioxane-fused Coumarins as a new class of biosafe multifunctional therapeutic candidates: A journey from In Vitro to In Silico prediction This study presents for the first time the novel synthesis and in vitro-in silico bio-evaluation of seven coumarin derivatives linearly conjugated with a 1,4-dioxane ring. The primary goal was to develop accessible and modifiable coumarin-based scaffolds with a broad spectrum of biological activities. The structural identities of the synthesized compounds were confirmed using various spectroscopic techniques, including 1H-NMR, 13C-NMR, and FTIR analyses. The biological potential of the synthesized fused structures was systematically evaluated through a series of in vitro assays. Notably, DFC4 emerged as a promising candidate with strong antioxidative stress activity. In terms of antidiabetic potential, DFC2 demonstrated significant inhibition of both α-glucosidase and α-amylase enzymes, suggesting its usefulness in managing hyperglycemia. DFC5 exhibited potent antibacterial effects, comparable to those of ciprofloxacin, against all tested aerobic bacterial strains. In addition, DFC1 showed superior antifungal activity, outperforming nystatin. The same fused structure also displayed noteworthy anti-inflammatory properties, likely through a cyclooxygenase-dependent mechanism. Regarding anticancer properties, DFC4 again stood out by exhibiting effective cytotoxicity toward cancer cells while maintaining biosafety toward non-carcinogenic cells. All synthesized fused structures, especially DFC5, demonstrated favorable biosafety profiles when tested against commensal bacterial strains. To complement the in vitro findings, computational tools were used to predict the toxicity and pharmacokinetic profiles of the structures under evaluation. The results indicated that the synthesized fused structures possess desirable biosafety thresholds and oral bioavailability characteristics. Collectively, these findings suggest that the newly synthesized fused structures hold significant potential as multifunctional therapeutic agents for future drug development. In silico ; In vitro ; Computational biology ; Combinatorial chemistry ; Pharmacology ; Biology ; Chemistry ; Biochemistry Synthesis and biological activity ; Synthesis of Organic Compounds ; Multicomponent Synthesis of Heterocycles