jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Zihan Wu | Yumeng Liu | Zhen‐An Qiao
Source: Chinese Science Bulletin (Chinese Version) (article, 2025-06-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis and energy storage performance of &amp;lt;?A3B2 pi6?&amp;gt;heteroatom-doped mesoporous carbon materials 介孔碳材料因其比表面积大、导电性高、化学性质稳定和成本低等优点，已成为超级电容器和电池电极材料的理想选择。近年来，随着人们需求的不断增长，对介孔碳材料的性能要求也越来越高。通过杂原子掺杂实现对介孔碳材料的功能化改性，改变其骨架组成及电子分布，已成为提高材料电化学性能的有效途径。本文根据合成策略的不同，分类总结了杂原子掺杂介孔碳材料的合成方法。随后，系统地概述了单原子掺杂（氮、磷、硫和硼）和多原子共掺杂的介孔碳材料中不同杂原子的构型，并进一步讨论材料结构与性能之间的构效关系。接下来，本文还对过去五年中杂原子掺杂的介孔碳在超级电容器和电池中的性能研究进行了总结。最后，提出了当前杂原子掺杂介孔碳材料所面临的困难与挑战，以进一步推动这一领域的发展。 Heteroatom ; Mesoporous material ; Doping ; Carbon fibers ; Materials science ; Energy storage ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Composite material ; Catalysis ; Optoelectronics ; Engineering ; Physics Supercapacitor Materials and Fabrication ; Catalytic Processes in Materials Science ; Mesoporous Materials and Catalysis
Authors: Mislav Mustapić | Maja Molnar | Nikola Španić | Mario Komar | Barbara Viljetić | Ljubica Glavaš‐Obrovac | Marija Heffer | Boštjan Genorio | Ana Ivković | Rafael Anelić | Fabio Faraguna | László Tóth | Judit Budai | Zsuzsanna Márton | Domagoj Belić
Source: Materials Advances (article, 2025-11-17)
Field: Materials Science — Biomaterials

Gold nanoparticle-embedded cellulose acetate: structural, optical, mechanical, and cytotoxicity assessment Thin flexible composite materials made of cellulose acetate and gold nanoparticles are synthesized by a modified Turkevich method. Extensive assessment of their properties suggests suitability for applications in optics, coatings or biomedicine. Cellulose ; Composite number ; Cellulose acetate ; Cytotoxicity ; Nanoparticle Advanced Cellulose Research Studies ; Graphene and Nanomaterials Applications ; Electrospun Nanofibers in Biomedical Applications
Authors: Fozia Hafeez | Adeena Fatima
Source: Journal of Engineering Science and Technological Trends (article, 2025-07-10)
Field: Chemistry — Inorganic Chemistry

First-Principles Study of Cubic CsSrF₃: Effects of Li Doping on Structural, Electronic and Optical Properties In this work, the structural, electronic, optical, and elastic properties of cubic fluoro-perovskite CsSrF₃ and its lithium-doped derivatives (Cs₁₋ₓLiₓSrF₃, x = 0–1) are systematically investigated using first-principles density functional theory (DFT) calculations utilizing the generalized gradient approximation using the Perdew–Burke–Ernzerhof (GGA-PBE) functional. To evaluate the structural stability, the total energy is fitted to the Birch–Murnaghan equation of state, resulting in equilibrium lattice constants of 5.000 Å for Pristine CsSrF₃ and 5.076 Å for the doped composition (x = 1). The electronic band structure study shows that Pristine CsSrF₃ has an indirect bandgap of 5.543 eV, which gradually narrows to 4.011 eV with full lithium substitution. Li-induced changes in electronic states close to the Fermi level are responsible for this trend. The valence and conduction bands are primarily controlled by the F-p and Sr-s orbitals, respectively, according to Density of States (DOS) studies. Optical properties demonstrate higher tunability with the doping of lithium, the refractive index varies between 1.78 and 1.40 eV, and the reflectivity decreases from 0.27 eV to 0.10 eV. These characteristics indicate considerable amounts of potential for photovoltaic and UV applications. Mechanical investigation shows anisotropic and ductile behaviour, with predicted bulk modulus values ranging from −9.890 GPa (Pristine) to −17.311 GPa (x = 1), demonstrating a softening effect with increased Li concentration. Ultimately, the findings highlight the potential of Pristine CsSrF₃ and its Li-doped concentrations for the implementation into energy-harvesting and next-generation optoelectronic systems. Doping ; Materials science ; Optoelectronics Inorganic Fluorides and Related Compounds ; Heusler alloys: electronic and magnetic properties
Authors: Yuji Mikata | Miyu Akedo | Yutaka Ohsedo | Sunao Shoji | Takashi Matsuo | Attawit Jehdaramarn | Preeyanuch Sangtrirutnugul | Yasuhiro Funahashi
Source: Frontiers in Chemical Biology (article, 2025-11-20)
Field: Chemistry — Inorganic Chemistry

Copper complexes containing o-phenylenediamine-based pentadentate ligands catalyze TEMPO-mediated alcohol oxidation A set of o -phenylenediamine-based pentadentate ligands having pyridine and quinoline binding sites was prepared in this work. The weak metal-binding abilities of anilinic nitrogen atoms and rigid chelate structure of the o -phenylenediamine skeleton serve as unique metal coordination properties of the ligand library presented herein. In addition to variations in the pyridine and quinoline binding sites, the non-coordinating alkyl groups (CH 3 or CH 2 Ph) in the ligand structure cause significant differences in the coordination structures of copper(II) complexes. In the aerobic alcohol oxidation reaction in the presence of CuBr and 2,2,6,6-tetramethylpiperidine 1-oxyl (TEMPO), the ligand donating fewer electrons, namely, N -benzyl- N , N ’, N ’-tris(2-quinolylmethyl)-1,2-phenylenediamine (Bn-TQPHEN, L4), exhibited greater activity than N -methyl- N , N ’, N ’-tris(2-pyridylmethyl)-1,2-phenylenediamine (Me-TPPHEN, L1). Thus, the present study proposes future directions for the utilization of pentadentate ligands and their relevance to redox-active copper metalloenzymes. Pyridine ; Quinoline ; Ligand (biochemistry) ; Copper ; Alcohol ; Chelation ; Alkyl Metal-Catalyzed Oxygenation Mechanisms ; Oxidative Organic Chemistry Reactions ; Magnetism in coordination complexes
Authors: César Mello
Source: Preprints.org (preprint, 2025-10-04)
Field: Materials Science — Materials Chemistry

Spectral–Topological Phase Transition and Orbital Extinction in Palladium and Group 10 Metals We resolve palladium’s long-standing Madelung “anomaly” by proving that its ground–state con- figuration, [Kr] 4d105s0, is the generic outcome of a spectral phase transition in a self–adjoint radial Hamiltonian on Hrad = L2(R+, r2dr). The decisive operator invariant is the asymptotic level V∞ = μ + Γ0 (r → ∞) of bL = −∇2 + Γ(r) + μ. For V∞ &amp;gt; 0, Hardy control, Birman–Schwinger bounds, and the Rayleigh–Ritz variational form enforce spectral locking in the s channel: the projector Ps selects the trivial amplitude, PsΨ ≡ 0. Agmon estimates yield an evanescent length λs = (V∞ − E)−1/2; a representative Pd fit gives λs ≈ 0.18 ˚A and &amp;gt; 99.9% suppression of 5s density within r &amp;lt; 0.5 ˚A. The extinction/survival dichotomy is a Z2 spectral–topological invariant determined solely by sign V∞, with a sharp phase boundary at V∞ = 0. Levinson’s theorem organizes Group 10 systematics as spectral flow across that boundary: Ni sits near the index jump (marginal), Pd lies deep in the extinct phase (Ps = 0), and Pt shows partial reactivation by relativistic softening. A compact, falsifiable classifier, κ(Z) = Z ∞ 0 r μ(Z) + Γ(r; Z) − dr, provides a parameter–free integral indicator of extinction. Chemically, s–extinction narrows the d manifold, shifts the d–band center toward εF , removes isotropic mixing channels, and explains square–planar preference, d–dominated screening in XPS/ EELS, and vanishing Fermi–contact/Knight terms. The angle–integrated XPS intensity, written in operator form I(ω) ∝ TrD†δ(ω−( bH−EF ))D ρ0 , exhibits null s–resolved weight near threshold in Pd, matching PsΨ ≡ 0 and anchoring the theory operando. A coarse–grained Landau functional for χs = ∥PsΨ∥2 captures amplitude selection and the bifurcation at V∞ = 0. Finally, V∞ maps tangible design knobs—alloying, strain, coverage, and support/ligand fields—onto phase control, enabling testable targets (λs, as, εd) for diagnosing and engineering orbital extinction/reactivation across the periodic table. Invariant (physics) ; Hamiltonian (control theory) ; Palladium ; Operator (biology) ; Isotropy ; Phase (matter) ; Eigenfunction Quasicrystal Structures and Properties ; Advanced Materials Characterization Techniques ; Crystallography and Radiation Phenomena
Authors: Lionel Marcon
Source: Next Materials (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

Ligand-directed hydrothermal synthesis of ZnO nanostructures for enhanced photocatalysis Zinc oxide (ZnO) is a promising photocatalyst for environmental remediation, but its efficiency strongly depends on its nanostructure. In this study, a series of ZnO nanoassemblies was synthesized via hydrothermal treatment by varying the zinc precursor, pH, temperature, and the nature of complexing agents, namely urea, HMTA, sucrose, and spermidine which, to our knowledge, has not previously been applied as a structure-directing ligand in ZnO synthesis. This approach enabled precise tuning of crystal growth, anisotropy, and facet exposure. Morphological and structural features were investigated by SEM and XRD. The photocatalytic performance of each material was evaluated by monitoring methylene blue degradation under UV irradiation. The results reveal a strong correlation between morphology and photocatalytic activity: well-aligned nanowires with high crystallinity and dominant polar facets, particularly those synthesized with spermidine, exhibited superior degradation kinetics ( k = 0.0739 min⁻¹), comparable to commercial ZnO. This high activity was maintained over five consecutive reuse cycles, demonstrating excellent photocatalytic stability. In contrast, compact or branched architectures with disordered growth and limited facet exposure showed reduced activity. Overall, this study highlights the critical role of morphology engineering — driven by precursor chemistry and ligand effects — in optimizing ZnO-based photocatalysts for environmental applications. • ZnO nanostructures synthesized via hydrothermal route under mild conditions. • Spermidine introduced for the first time as a bio-inspired structure-directing ligand. • Ligand identity dictates anisotropy, crystallinity, and nanoassembly growth. • Morphology–crystallinity–activity correlations establish design rules for ZnO photocatalysts. • ZnO–spermidine nanostructures show competitive methylene blue degradation efficiency under UV light. Photocatalysis ; Crystallinity ; Hydrothermal circulation ; Methylene blue ; Zinc ; Nanostructure ; Hydrothermal synthesis ; Nanorod ZnO doping and properties ; Advanced Photocatalysis Techniques ; TiO2 Photocatalysis and Solar Cells
Authors: Rubčić, Mirta | Cindro, Nikola | Rogošić, Marko
Source: University of Zagreb University Computing Centre (SRCE) (article, 2025-01-01)
Field: Chemistry — Physical and Theoretical Chemistry

Skupovi i događaji: 29. hrvatski skup kemičara i kemijskih inženjera, 2.–5.rujna2025., Split Term (time) ; Set (abstract data type) ; Field (mathematics) ; Class (philosophy) History and advancements in chemistry ; Crystal Structures and Properties ; Environmental Science and Water Management
Authors: Margarita Milanova | Xinhao Yang | Pamela Vargas | Nataly Carolina Rosero‐Navarro | Ruzha Harizanova | Bojidar Jivov | L Aleksandrov | Reni Iordanova | Maya Shopska | Savina Koleva
Source: Preprints.org (preprint, 2025-07-30)
Field: Materials Science — Ceramics and Composites

Structure and Electrochemical Performance of Glasses in the Li&lt;sub&gt;2&lt;/sub&gt;O-B&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;-V&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;5&lt;/sub&gt;-MoO&lt;sub&gt;3&lt;/sub&gt; System Applying the melt quenching method (cooling rate 101-102K/s), new multicomponent vanadate glasses were synthesized, containing different amounts of MoO3 at the expense of B2O3 with the composition 20Li2O:(30-х)B2O3:50V2O5:xMoO3, x = 10, 20 mol%. The obtained samples were characterized by X-ray diffraction, infrared spectroscopy, differential scanning calorimetry and impedance spectroscopy. The density of the glasses was measured by the Archimedes method, on the basis of which the physicochemical parameters molar volume, oxygen molar volume and oxygen packing density were calculated. It was found that the replacement of B2O3 with MoO3 leads to changes in electrical conductivity, which are a consequence of the increase in non-bridging oxygen atoms in the amorphous structure. The electrochemical characterization of the 20Li2O:(30-х)B2O3:50V2O5:20MoO3 glass obtained was performed by assembling an all-solid-state cell, employing 20Li2O:(30-х)B2O3:50V2O5:20MoO3 glass as a cathode active material. The obtained results show that the studied glass composition is interesting in view of their potential application as cathode materials in all-solid-state lithium-ion batteries. Electrochemistry ; Materials science ; Chemical engineering ; Chemistry ; Physical chemistry ; Electrode ; Engineering Glass properties and applications ; Material Science and Thermodynamics ; Pigment Synthesis and Properties
Authors: Zahraa A. Najm | Mohammed A. Atiya | Ahmed K. Hassan
Source: Iraqi Journal of Industrial Research (article, 2025-06-14)
Field: Chemistry — Organic Chemistry

Photocatalytic Degradation of Acid Black 210 dye Using Fixed Bed Reactor Containing Zinc Oxide Nanoparticles: Effects and Box–Behnken Optimization The present study uses a continuous photo-catalytic approach to treat textile wastewater with Acid Black 210 (AB210). In an extract from eucalyptus leaves, zinc oxide nanoparticles (ZnO-NPs) were created using a liquid-phase reduction technique and utilized as heterogeneous catalysts. SEM, EDAX, and FTIR procedures were among the characterization methods used on (NPs). The produced NPs had a specific surface area of 26 m2 /g and were discovered to be spherical and porous. The effect of the main parameters on the Photo-Catalytic degradation of AB210 was investigated through a continuous fixed-bed system. A photoreactor was used to investigate and analyze the variables affecting the continuous system the dye concentration (5–40 mg/L), the pollutant flow rate through the column (AB210 flow rate) (1–5 mL/min), the height of the catalyst inside the column (ZnO-NPs height) (0.5–1.5 cm), and the UV-intensity (6–24 W/m2). The optimized parameters for the fixed-bed system were with a removal efficiency of 69% determined as 2.25 mL/min, 1.21 cm, 30 mg/L, and 15 W/m2 for flow rate, ZnO-NPs height, AB210 concentration, and UV intensity respectively. This study demonstrates the potential of ZnO-NPs synthesized from green sources as effective catalysts in the treatment of dye-contaminated textile wastewater using a continuous photo-catalytic system. Box–Behnken design ; Photocatalysis ; Zinc ; Degradation (telecommunications) ; Nanoparticle ; Chemical engineering ; Materials science ; Nuclear chemistry ; Response surface methodology ; Chemistry ; Nanotechnology ; Chromatography ; Catalysis ; Metallurgy ; Organic chemistry ; Computer science Nanomaterials for catalytic reactions ; Advanced Nanomaterials in Catalysis
Authors: Shenghui He | Guojiang Qian | Cong Zhang | Xingtian Yin | Wenxiu Que
Source: Frontiers in Chemistry (article, 2025-10-15)
Field: Materials Science — Materials Chemistry

Iodine-complex directed synthesis of PbS quantum dots with enhanced electronic coupling for NIR photodetection Lead sulfide (PbS) colloidal quantum dots (CQDs) are promising materials for near-infrared (NIR) photodetection. However, conventional synthetic approaches often rely on long-chain organic ligands that impede charge transfer, necessitating complex post-synthetic ligand exchanges. Here, we introduce an Iodine-Complex Directed Synthesis (ICDS) method that enables the direct synthesis of iodide-passivated PbS-I QDs in polar solvents, thereby bypassing traditional hot-injection routes and ligand exchange processes. The PbS-I QDs demonstrated a reduction in interparticle spacing and enhanced electronic coupling, attributable to the elimination of long-chain insulating ligands. Consequently, these PbS-I QDs exhibited a photoluminescence emission peak at 1,060 nm, characterized by a distinct spectral profile indicative of efficient radiative recombination. To assess their practical applicability, the PbS-I QDs were applied in two distinct NIR photodetector architectures: sensitized photo field-effect transistors (photo-FETs) and photodiodes. The photo-FETs have demonstrated a specific detectivity of 1.63 × 10<sup>11</sup> Jones with rise and decay times recorded at 46.2 ms and 46.3 ms, respectively. In contrast, the photodiodes displayed superior response times, characterized by rise and decay times of 10 μs and 15 μs, respectively. These results demonstrate the effectiveness of the ICDS method in producing high-quality QDs and its potential for enabling high-speed, low-noise NIR photodetectors. Photodetection ; Quantum dot ; Photoluminescence ; Photodetector ; Cadmium sulfide ; Photodiode ; Lead sulfide ; Ligand (biochemistry) Quantum Dots Synthesis And Properties ; Chalcogenide Semiconductor Thin Films ; Nanocluster Synthesis and Applications
Authors: Gianluigi Galasso | Roberta Cipullo | Vincenzo Busico | Antonio Vittoria
Source: Polymers (article, 2025-08-24)
Field: Chemistry — Organic Chemistry

Comonomer Reactivity Trends in Catalytic Ethene/1-Alkene Copolymerizations to Linear Low-Density Polyethylene Linear Low-Density Polyethylene (LLDPE) is a versatile polyolefin made by copolymerizing ethene with minor amounts of a 1-alkene. The short side chain branches in the comonomer units partly hinder the ability of the polyethylene main chain to crystallize, thus providing a way to fine-tune material properties between the extremes of a thermoplastic and a moderate elastomer. In this function, higher 1-alkenes such as 1-hexene or 1-octene are more effective than shorter homologs like propene or 1-butene, because their alkyl substituents are fully incompatible with the polyethylene lattice. On the other hand, the former comonomers are also more expensive and, above all, poorly reactive with heterogeneous Ziegler-Natta (ZN) catalysts, the workhorses of the polyolefin industry; as a matter of fact, they can only be used with technologically more demanding molecular catalysts. The molecular kinetic factors governing this important and complicated catalytic reactivity are still poorly understood, and perusal of the literature led us to conclude that data reliability is often questionable due to experimental limitations in reaction equipment and protocols, particularly in academic laboratories. In this study, we made use of a state-of-the-art High-Throughput Experimentation workflow to measure the reactivity ratios with ethene of two representative higher 1-alkenes, namely 1-hexene and 1-decene, in the presence of a variety of well-defined molecular catalysts of metallocene and post-metallocene nature comparatively with a typical MgCl<sub>2</sub>/TiCl<sub>4</sub> ZN catalyst for polyethylene application. We found that the two comonomers react almost identically with molecular catalysts, whereas a major decrease in reactivity for 1-decene compared with 1-hexene was observed idiosyncratically for the ZN catalyst. In our opinion, the overall results suggest that in the latter case, surface effects can be dominant over direct comonomer interactions with the coordination sphere of the active metal in dictating the observed molecular kinetic behavior. Comonomer ; Alkene ; Reactivity (psychology) ; Linear low-density polyethylene ; Catalysis ; Polyethylene ; Polymer chemistry ; Materials science ; Polymer science ; Organic chemistry ; Chemistry ; Ethylene ; Composite material ; Medicine Organometallic Complex Synthesis and Catalysis ; Advanced Polymer Synthesis and Characterization ; Synthetic Organic Chemistry Methods
Authors: Oluwatumininu Emmanuel Ayo-Ojo | Nkosinathi Dlamini
Source: arXiv (Cornell University) (preprint, 2025-01-05)
Field: Materials Science — Polymers and Plastics

Effects of Molecular Composition and Chain Length on the Interfacial and Thermodynamic Properties of Cyclic and Linear Polymer Blends This research paper comprehensively explores the effects of molecular weight and chain architecture on the interfacial and thermodynamic properties of cyclic and linear polymer blends. Utilizing the Kremer-Grest bead-spring model, the study meticulously investigates how these polymers behave at the polymer-wall interface, with a specific emphasis on their adsorption characteristics and thermal attributes. By showing the heat capacity and thermal stability of polymeric fluids, the research not only advances the understanding of these critical factors within polymer systems but also highlights the broader environmental implications associated with polymer degradation. The study examines the intricate interaction between molecular design parameters and functionality, revealing how variations in polymer architecture can lead to significant changes in performance and stability. Furthermore, it examines the potential for enhancing the lifecycle performance of polymers, with an eye toward the development of more sustainable materials capable of minimizing environmental impact. Through this exploration, it aims to provide valuable insights that contribute to the ongoing discourse on the optimization of polymer formulations for a greener future, setting the stage for innovations in material science aimed at sustainable applications. The insights gained from this investigation have the potential to inform future research directions and material design strategies, ultimately supporting the creation of polymers that not only perform effectively but are also environmentally friendly. By integrating a thorough understanding of these relationships, this work aspires to lay the groundwork for the evolution of polymer science, encouraging advancements that align with both technological needs and ecological stewardship. Chain (unit) ; Composition (language) ; Materials science ; Polymer ; Linear polymer ; Thermodynamics ; Polymer chemistry ; Chemical engineering ; Polymer science ; Composite material ; Physics Polymer crystallization and properties ; Material Properties and Processing ; Rheology and Fluid Dynamics Studies