jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Haibo Lin | Shanshan Ye | Guozhu Xiong | Kailai Zhang | Yijing Su | Kan Lu | Wen Deng | Shoulei Xu | Dingkang Xiong
Source: Materials (article, 2025-04-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Effect of Y3+ Doping on Microstructure and Magnetic Transition of CuCrO2 Ceramics Ceramic samples of CuCr<sub>1-x</sub>Y<sub>x</sub>O<sub>2</sub> (x = 0-0.02) were synthesized via the high temperature solid-state reaction method, and the influence of Y<sup>3+</sup> doping on their microstructure and antiferromagnetic phase transitions was systematically investigated. Y<sup>3+</sup> doping increased the unit cell volume from 130.928 Å<sup>3</sup> for x = 0 to 131.147 Å<sup>3</sup> for x = 0.0200, and the average grain size decreased from 3.38 μm for x = 0 to 4.27 μm for x = 0.0200. The Cr and Y elements maintained +3 valence, while the Cu element had +1 valence. All samples showed obvious paramagnetism when the temperature was higher than 140 K. When the temperature continued to decrease, the lattice expansion changed the bond length and bond angle of the Cr-O-Cr bond, resulting in a change in the superexchange interaction, and the magnetic susceptibility increased significantly, gradually showing antiferromagnetism. The T<sub>N</sub> of the undoped sample was about 46 K, the T<sub>N</sub> of the doped sample with x = 0.0175 was about 21 K, and the T<sub>N</sub> of other doped samples was about 30 K. This result indicates that Y<sup>3+</sup> doping enhanced the antiferromagnetism of the sample but also weakened its antiferromagnetic stability. Antiferromagnetism ; Superexchange ; Microstructure ; Materials science ; Doping ; Valence (chemistry) ; Bond length ; Condensed matter physics ; Paramagnetism ; Ceramic ; Analytical Chemistry (journal) ; Crystallography ; Chemistry ; Crystal structure ; Metallurgy ; Physics Multiferroics and related materials ; Advanced Condensed Matter Physics ; Copper-based nanomaterials and applications
Authors: Ina Varfaj | Roccaldo Sardella | Yana A. Klimova | Леонид Аснин | Michal Kohout | Andrea Carotti
Source: Journal of Separation Science (article, 2025-07-01)
Field: Chemistry — Spectroscopy

Application of Molecular Dynamic Simulation in the Enantiorecognition Mechanism of the Pharmaceutically Relevant Leu‐Phe Dipeptides With Four Zwitterionic Chiral Stationary Phases In order to broaden the applicability of the molecular dynamics technique and to further validate the efficacy of a computational protocol recently developed in our laboratory, the present study aims to elucidate the enantiorecognition mechanisms involving four zwitterionic Cinchona alkaloid-based CSPs under reversed-phase (RP) conditions. In this study, we use the enantiomeric dipeptides D-leucine-D-phenylalanine and L-leucine-L-phenylalanine as probes to investigate the properties of CHIRALPAK ZWIX(+) and ZWIX(-), as well as ZWIX(+A) and ZWIX (-A). The Leu-Phe dipeptide has considerable potential in the pharmaceutical field due to its potential applications in drug delivery, therapeutics and as a building block for peptidomimetics. Furthermore, Leu-Phe is one of the few uncapped dipeptides composed of natural amino acids capable of forming stable hydrogels. The in silico protocol was successfully optimized by setting the simulation box size, run time, and number of frames to record to generate molecular dynamics trajectories as informative as possible. Importantly, the analyses were in complete agreement with the experimental EO, providing insights into the driving forces involved in the enantiorecognition mechanism. In particular, salt bridges and hydrogen bonds were confirmed as the primary interactions, while π-π and π-cation interactions were identified as complementary to facilitate the SO-SA association. Dipeptide ; Chemistry ; Molecular dynamics ; Phenylalanine ; Peptidomimetic ; Enantiomer ; Combinatorial chemistry ; Amino acid ; Hydrogen bond ; In silico ; Computational chemistry ; Stereochemistry ; Molecule ; Peptide ; Organic chemistry ; Biochemistry Molecular spectroscopy and chirality ; Analytical Chemistry and Chromatography ; Protein Structure and Dynamics
Authors: Antonija Mravak | Margarita Bužančić Milosavljević | Martina Perić Bakulić
Source: Materials Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Beyond traditional photosensitizers in DSSCs: harnessing the optical properties of noble metal nanoclusters Bio–NC systems cyanidin–Ag 3 , Ag 25 SG 18 , and Ag 3 –DNA deposited on a TiO 2 semiconductor surface represent novel non-traditional photosensitizers for solar cell applications. Nanoclusters ; Noble metal ; Semiconductor ; Nanoparticle ; Semiconductor materials ; Photosensitizer Nanocluster Synthesis and Applications ; Advanced Nanomaterials in Catalysis ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Mudasir Rashid Rather | Fauqia Bilal | A. Mushtaq | Arqum Parvaiz | Tawseef Hassan | Sukanya Ghosh | Khalid Sultan
Source: physica status solidi (b) (article, 2025-02-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Investigating the Multifunctional Role of Sr<sub>2</sub>FeMnO<sub>6</sub> Double Perovskite in Spintronic and Thermoelectric Properties Herein, the double‐perovskite Sr 2 FeMnO 6 is investigated using density functional theory to investigate its electronic, magnetic, thermoelectric, and thermodynamic properties. The Sr 2 FeMnO 6 show the ferromagnetic phase stability with the formation energy of about −2.53 eV. Spin‐polarized band structure and density of states (DOS) calculations, performed using the Perdew–Burke–Ernzerhof generalized gradient approximation (PBE‐GGA) and modified Becke–Johnson (GGA + mBJ) methods, confirm a half‐metallic nature. The system exhibits metallic behavior in the spin‐up channel, whereas the low‐spin counterpart demonstrates semiconducting characteristics with a bandgap of about 1.38 eV. A total magnetic moment of 7 μ B per formula unit is observed, predominantly originating from Fe and Mn atoms, with induced magnetism in oxygen attributed to Mn‐3 d , Fe‐3 d , and O‐2 p orbital interactions. The thermoelectric behavior of the system is studied by employing the semiclassical Boltzmann theory‐based BoltzTraP code for both spin channels, revealing zT values of 0.98 and 0.94 for spin‐down and spin‐up channels, respectively, with zT decreasing and the power factor increasing with temperature. These findings highlight Sr 2 FeMnO 6 as a promising candidate for spintronics, spin dynamics, and energy‐harvesting applications, offering insights into its multifunctional potential. Spintronics ; Thermoelectric effect ; Perovskite (structure) ; Materials science ; Thermoelectric materials ; Condensed matter physics ; Ferromagnetism ; Physics ; Crystallography ; Chemistry ; Thermodynamics Magnetic and transport properties of perovskites and related materials ; Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices
Authors: Zühal Yurtbasi | Ahmet Hakan Cinar | Furkan Sarisoy | Alper Kaşgöz
Source: Journal of Applied Polymer Science (article, 2025-05-28)
Field: Materials Science — Biomaterials

Effect of <scp>TPU</scp> Type and Concentration on the Rheological, Mechanical, and <scp>3D</scp> Printing‐Related Properties of <scp>PLA</scp>/<scp>TPU</scp> Blends ABSTRACT This study investigates the effects of thermoplastic polyurethane (TPU) grades with different hardness levels on the rheological, mechanical, and viscoelastic properties of polylactic acid (PLA) blends for 3D printing applications. Rheological analysis revealed that TPU (A60), a TPU grade with a Shore A hardness of 60, exhibited high compatibility with PLA's rigid segments, while TPU (A98), another TPU grade with a Shore A hardness of 98 showed poorer interfacial interaction, leading to phase separation. TPU (A80), a TPU grade with a Shore A hardness of 80, exhibited a compatible phase morphology, enhancing processability and maintaining compatibility within the polymer matrix. Dynamic mechanical analysis (DMA) results demonstrated that TPU (A60) significantly reduced PLA's glass transition temperature (Tg) (from ~59°C to ~35°C) and modulus, leading to excessive softening and printability issues. TPU (A80) maintained an optimal Tg (~54°C) and modulus balance, enhancing impact resistance while maintaining structural compatibility. TPU (A98), with higher modulus values, exhibited limited adhesion, reducing its overall effectiveness in impact resistance enhancement. From a 3D printing perspective, TPU (A60) improved flexibility but compromised dimensional accuracy, while TPU (A98) provided rigidity at the expense of interlayer adhesion. TPU (A80) emerged as the most suitable option, offering stable filament extrusion, enhanced viscosity control, and improved interlayer bonding. Rheology ; Materials science ; Chemical engineering ; Composite material ; Engineering biodegradable polymer synthesis and properties ; Additive Manufacturing and 3D Printing Technologies ; Electrospun Nanofibers in Biomedical Applications
Authors: Yan Cheng | Wanbin Zhang | Liu‐Yan Qiu | Rui Wang | Weiguo Cao | Zhikun Zhang | Xiaojun Tang
Source: Advanced Synthesis & Catalysis (article, 2025-01-27)
Field: Chemistry — Organic Chemistry

Photo‐Induced 3‐Alkylation of Coumarins with Alkyl Halides Abstract A method for the direct 3‐alkylation of coumarins utilizing alkyl halides as the alkylating agents has been achieved. This versatile reaction is compatible with a range of alkyl halides, including activated alkyl bromides, perfluoroalkyl iodides, and unactivated alkyl iodides. We propose a mechanism involving photoinduced electron transfer between alkyl halides and coumarins in the first singlet excited (S 1 ) state, which generates alkyl radicals essential for the 3‐alkylation process. Chemistry ; Alkylation ; Alkyl ; Halide ; Organic chemistry ; Medicinal chemistry ; Catalysis Radical Photochemical Reactions ; Synthesis of Indole Derivatives ; Synthesis of Organic Compounds
Authors: R. Jalal | Kenan Özel | Abdullah Atılgan | A. Yıldız
Source: Optical and Quantum Electronics (article, 2025-01-29)
Field: Materials Science — Materials Chemistry

Photoresponsivity enhancement of W-doped ZnO film/Silicon based devices via silver nanoparticles Abstract Silver nanoparticles (Ag NPs) were deposited onto a 2 at.% Tungsten (W)-doped ZnO (WZO)/p-Silicon (p-Si) UV photodetector using a cost-effective sol–gel method. Top-view scanning electron microscopy (SEM) images confirmed the uniform coating of Ag NPs. Cross-sectional SEM analysis revealed a WZO film thickness of 167 nm, including the Ag NP layer. UV–Vis spectroscopy demonstrated high transparency with an average value of 79.5% for the Ag NPs-coated WZO film. The bandgap energy of this film was calculated to be 3.17 eV. The fabricated photodetector, comprising the Ag NP-modified WZO film and p-Si substrate, exhibited superior performance due to enhanced optical and electrical properties. Notably, the device achieved a responsivity ( R* ) of 4.83 A/W, a sensitivity ( S* ) of 60.82, and a detectivity ( D* ) of 5.06 × 10 12 Jones. Compared to the unmodified WZO/p-Si device, the Ag NP-coated photodetector displayed significant improvements: a 26% increase in R* , a 79% increase in S* , and a 53% increase in D* . These findings highlight the potential of incorporating metal nanoparticles into photosensitive devices to optimize light-matter interactions. Materials science ; Doping ; Silicon ; Nanoparticle ; Optoelectronics ; Nanotechnology ; Thin film ; Silver nanoparticle ZnO doping and properties ; Gas Sensing Nanomaterials and Sensors ; Quantum Dots Synthesis And Properties
Authors: Muhammad Jabran | Muhammad Sohaib Shafique | Amjad Abbas | Wanqing Han | Muhammad Amjad Ali | Gao Li
Source: BMC Plant Biology (article, 2025-11-06)
Field: Materials Science — Materials Chemistry

Antifungal potential of silver and copper nanoparticles in suppressing Tilletia indica for Karnal bunt resistance in wheat Karnal bunt disease, caused by the fungus Tilletia indica, poses a real threat to wheat grains and trade, emphasizing the need for effective management. We investigated the antifungal activity of silver (Ag) and copper (Cu) nanoparticles (NPs) against T. indica. The NPs were characterized using transmission electron microscopy (TEM), dynamic light scattering (DLS), and UV-vis spectroscopy, which confirmed uniformity in size distribution and well dispersion. TEM analysis presented spherical particles around 5–15 nm in size, while DLS measurements displayed average diameters of 12.1 nm for Ag-NPs and 8.7 nm for Cu-NPs. UV-vis spectroscopy examination confirmed the formation of nanoparticles, with plasmon bands at 440 nm for Ag and 405 nm for Cu. Both Ag and Cu-NPs exhibited dose-dependent inhibition effects, with Ag-NPs showing a higher inhibition rate than the others at all concentrations. In the minimum inhibitory concentration assessment, Ag- and Cu-treated samples at 400 µg/mL exhibited a highly significant suppression of mycelial growth compared to the control. The inhibition of radial growth (IRG%) assay showed a significant reduction in colony size at 100 µg/mL, with Ag and Cu-NPs inhibiting growth of 75% and 65%, respectively. We further analyzed spore germination assays, which showed that Ag-NPs achieved the most substantial inhibition at 200 µg/mL, with suppressing germination over 80% compared to a 70% reduction by Cu-NPs. Furthermore, nanoparticles significantly increased the expression of defense-related genes, with Ag-NPs causing a much stronger response compared with Cu-NPs. Specifically, PR1 and PR6 showed the most considerable fold change observed at 96 h, indicative of improved plant defense. Thus, these findings demonstrate that Ag and Cu-NPs are potent antifungal agents, with Ag-NPs emerging as a promising and effective strategy for controlling T. indica infections and inducing plant resistance in wheat plants. Germination ; Mycelium ; Dynamic light scattering ; Spore germination ; Silver nanoparticle ; Transmission electron microscopy ; Spore ; Copper Nanoparticles: synthesis and applications ; Plant-Microbe Interactions and Immunity ; Mycotoxins in Agriculture and Food
Authors: Xinyu Li | Nour Fatema | Qinglei Gan | Chenguang Fan
Source: FEBS Journal (article, 2025-02-12)
Field: Materials Science — Materials Chemistry

Functional consequences of lysine acetylation of phosphofructokinase isozymes Phosphofructokinase (Pfk) catalyzes the phosphorylation of fructose 6-phosphate and is a key regulatory point in the glycolysis pathway. Multiple lysine residues in both Pfk isozymes, PfkA and PfkB, have been identified to be acetylated in Escherichia coli by proteomic studies, but no studies have been implemented to further characterize these acetylation events. To investigate the role of Pfk acetylation, the genetic code expansion strategy was used to generate homogeneously acetylated Pfk variants at target lysine sites that have been reported to be acetylated in nature. We found that acetylation of K309 of PfkA and K27 of PfkB decreased PfK enzyme activities significantly. We further investigated the deacetylation and acetylation processes of Pfk isozymes biochemically and genetically. Acetyl phosphate-mediated non-enzymatic acetylation could be the major mechanism of Pfk isozyme acetylation in E. coli, whereas NAD-dependent protein deacylase CobB can remove most of the acetylated lysine residues but not K309 of PfkA and K27 of PfkB, which affect enzyme activities. Because of the important role of Pfk in cellular metabolism, the results of the present study are expected to facilitate studies in the fields of metabolic engineering and research. Acetylation ; Phosphofructokinase ; Lysine ; Biochemistry ; Isozyme ; Enzyme ; Glycolysis ; Phosphofructokinase 2 ; Biology ; Pentose phosphate pathway ; Chemistry ; Gene ; Amino acid Enzyme Structure and Function ; Biochemical and Molecular Research ; Amino Acid Enzymes and Metabolism
Authors: Ivan Vlassiouk | Yueh‐Chun Wu | Alexander A. Puretzky | Liangbo Liang | John Lasseter | Bogdan Dryzhakov | Ian Gallagher | Sujoy Ghosh | Nickolay V. Lavrik | Ondrej Dyck | Andrew R. Lupini | Martí Checa | Liam Collins | Harry M. Meyer | Huan Zhao | Farzana Hasan Likhi | Kai Xiao | Ilia N. Ivanov | David Glasgow | Alexander Tselev | Benjamin J. Lawrie | Sergei Smirnov | Steven Randolph
Source: Small (article, 2025-10-31)
Field: Materials Science — Materials Chemistry

Defect Engineering in Large‐Scale CVD‐Grown Hexagonal Boron Nitride: Formation, Spectroscopy, and Spin Relaxation Dynamics Recently, numerous techniques have been reported for generating optically active defects in exfoliated hexagonal boron nitride (hBN), which hold transformative potential for quantum photonic devices. However, achieving on-demand generation of desirable defect types in scalable hBN films remains a significant challenge. Here, it is demonstrated that formation of negative boron vacancy defects, V<sub>B</sub> <sup>-</sup>, in suspended, large-area CVD-grown hBN is strongly dependent on the type of bombarding particles (ions, neutrons, and electrons) and irradiation conditions. In contrast to suspended hBN, defect formation in substrate-supported hBN is more complex due to the uncontrollable generation of secondary particles from the substrate, and the outcome strongly depends on the thickness of the hBN. Different defect types are identified by correlating spectroscopic and optically detected magnetic resonance features, distinguishing boron vacancies (formed by light ions and neutrons and emitting at 800 nm) from other optically active defects emitting at 650 nm assigned to anti-site nitrogen vacancy (N<sub>B</sub>V<sub>N</sub>) and reveal the presence of additional "dark" paramagnetic defects that influence spin-lattice relaxation time (T<sub>1</sub>) and zero-field splitting parameters, all of which strongly depend on the defect density. These results underscore the potential for precisely engineered defect formation in large-scale CVD-grown hBN, paving the way for the scalable fabrication of quantum photonic devices. Boron ; Relaxation (psychology) ; Vacancy defect ; Fabrication ; Crystallographic defect ; Paramagnetism ; Boron nitride ; Ion ; Magnetic semiconductor Graphene research and applications ; Diamond and Carbon-based Materials Research ; 2D Materials and Applications
Authors: Kingsley Imoni-Ogbe | OM Osiele | Vincent O. Akpoveta | Ese Queen Umudi | C. O. Ekwe | Arthur Ekpekpo | Oscar Enajite | Bright Ogbolu | John Arigbede
Source: Discover Materials (article, 2025-07-01)
Field: Materials Science — Materials Chemistry

Enhanced material, structural, optical, and electrical characterization of fabricated aluminium-doped zinc oxide thin films deposited via aerosol-assisted-chemical-vapor-deposition (AACVD) using oxygen as a carrier gas Studies have reported the use of nitrogen as a carrier gas in the synthesis of Aluminium-doped Zinc oxide (AZO) thin films using the Aerosol-assisted-chemical-vapor-deposition (AACVD) technique for material applications, but the use of oxygen as a carrier gas is scarcely reported. This study investigates the fabrication and structural analysis of AZO thin films deposited using the AACVD technique with oxygen as a carrier gas to aid the understanding of how oxygen carrier gas impacts the material characteristics of AZO thin films for diverse energy and material applications. The effects of varying aluminium doping concentrations on the structural, optical, electrical and surface properties of thin films were systematically explored. Characterization techniques using X-ray Diffraction, UV–visible Spectroscopy, Energy Dispersive X-ray Spectroscopy, Scanning Electron Microscopy, Atomic Force Microscopy, Profilometry, and Hall Effect measurements revealed improved optical, electrical, and surface properties, enhanced crystallinity, and reduced structural defects with oxygen as carrier gas at optimal aluminium doping levels. Increasing aluminium doping decreased crystallite size, while increasing dislocation density, attributable to lattice strain. Optical analysis showed a widening bandgap, from 3.57 eV (undoped-ZnO) to 3.59 eV at 5% aluminium doping, but decreased to 3.4 eV at 20% aluminium doping. The films exhibited high UV absorbance and broadened visible-spectrum absorption at higher doping levels, enhancing their applicability in optoelectronic devices. The findings highlight the role of oxygen in optimizing film properties, tailoring AACVD parameters for specific industrial applications, and underscore the potential of AZO films in advancing energy technologies. Chemical vapor deposition ; Materials science ; Aluminium ; Zinc ; Characterization (materials science) ; Doping ; Oxygen ; Thin film ; Deposition (geology) ; Inorganic chemistry ; Aerosol ; Chemical engineering ; Chemistry ; Metallurgy ; Nanotechnology ; Optoelectronics ; Organic chemistry ZnO doping and properties ; Copper-based nanomaterials and applications ; Gas Sensing Nanomaterials and Sensors
Authors: Marius Stieglitz | Christian Hopmann | Lisa Leuchtenberger-Engel | Henrik Junge
Source: Journal of Plastic Film & Sheeting (article, 2025-01-27)
Field: Materials Science — Polymers and Plastics

Correlation between process conditions and mechanical film properties in foamed multilayer blown films In the context of packaging with films, specific mechanical properties are of paramount importance. This can be achieved through the implementation of optimized manufacturing processes and the efficient utilization of raw materials. The foam extrusion process has the potential to enhance material efficiency. The foam structure impacts the mechanical properties due to replacing force-conducting material. Blown film extrusion represents a predominant production process in the packaging field, offering the potential for cost-effective mass production. Integration of these processes gives rise to intricate behavior patterns, attributable to interactions between the conditions governing the blown film and those governing foam extrusion. This affects the density reduction and the mechanical properties of the material. This study’s objective was to identify the significant parameters affecting mechanical properties and to gain insight into the mechanisms influencing the foam blown film process. The results demonstrated that combining foam and blown film extrusion markedly reduces the resulting film density, with a potential savings of up to 40% in plastic at 7% blowing agent content. The optimal conditions to produce small-cell foam structures include high die pressure gradients, which can be achieved by lowering the blown film die head temperature or increasing the mass flow rate of the foamed middle layer. Tensile stress and Youngs modulus decrease with increasing blowing agent content, as the gas-filled cells reduce structural integrity. Thinner films often show higher tensile strength due to better molecular orientation. At the same time, the mass ratio influences the mechanical properties by changing the polymer structure and cell distribution, which optimizes or weakens the mechanical properties. The study presents significant insights into the blown film foam extrusion process and investigates the correlations between density reduction and the resulting mechanical properties. Materials science ; Composite material ; Process (computing) ; Process engineering ; Computer science ; Engineering Polymer Foaming and Composites ; Rheology and Fluid Dynamics Studies ; Polymer composites and self-healing