jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Jannis Nicolas Lemke | Jacopo Fiocchi | Carlo Alberto Biffi | Ausonio Tuissi | Francesco Copes | Carlo Paternoster | Diego Mantovani | Alberto Coda
Source: Journal of Materials Chemistry B (article, 2025-01-01)
Field: Materials Science — Biomaterials

Design, development and performance of a Fe–Mn–Si–Cu alloy for bioabsorbable medical implants Bioabsorbable metallic alloys constitute a very challenging and innovative field, mainly aimed to develop the next generation of temporary medical implants. Degradation data, biological <i>in vitro</i> and <i>in vivo</i> tests are of major importance in particular for complex alloys, in which the individual element additions could enhance material performance and add functionalities. In this study, a novel Fe-Mn-Si-Cu alloy was carefully designed for vascular and blood-contact applications, and its microstructure, mechanical behavior, degradation behavior and biological performances were investigated accordingly. In previous studies, Mn and Si were found to be suitable elements to effectively enhance mechanical properties and accelerate corrosion rate in simulated body fluid. Cu was added for further grain refinement by the formation of small Cu-rich particles, potentially impacting mechanical properties and degradation behavior. In addition, the feasibility of inducing antibacterial effects in a Fe-Mn-Si-Cu alloy with low Cu content was investigated. The alloy was prepared firstly on a small scale by vacuum arc remelting, then on a larger scale by vacuum induction melting and converted into sheets by conventional thermomechanical processing techniques. Heat treatments were explored to find optimal microstructure conditions. The results confirm promising mechanical, degradation and biological performance in testing the material in <i>in vitro</i> conditions, showing that the degradation products are neither systematically cytotoxic nor have any hemotoxic effects. On the other hand, the expected antibacterial effects could not be confirmed. Materials science ; Microstructure ; Alloy ; Degradation (telecommunications) ; Metallurgy ; Particle (ecology) ; Computer science Magnesium Alloys: Properties and Applications ; Aluminum Alloys Composites Properties ; Microstructure and mechanical properties
Authors: Isabo Morales-Núñez | Marcela Cancino | Eric Pérez | Ricardo I. Castro | Maribel Mamani | Howard Ramírez-Malule | Alvaro Díaz‐Barrera | Rodrigo Andler
Source: Bioresources and Bioprocessing (article, 2025-12-20)
Field: Materials Science — Biomaterials

Comparison of poly-3-hydroxybutyrate (P3HB) synthesis by Bacillus cereus and Azotobacter vinelandii OP: effect of agitation on the accumulation and physicochemical properties of the biopolymer Poly-3-hydroxybutyrate (P3HB) is a biodegradable thermoplastic polyester with mechanical and thermal properties comparable to those of petrochemical-based plastics. In this study, the synthesis of P3HB by Bacillus cereus ATCC 14579 and Azotobacter vinelandii OP ATCC 13705 in complex media under different agitation conditions and cultivation times was evaluated. The growth kinetics of each microorganism responded differently to changes in agitation patterns. Maximum cell concentrations of 2.4 g L<sup>-1</sup> and 4.3 g L<sup>-1</sup> were achieved at 200 rpm (24 h) for B. cereus and 150 rpm (48 h) for A. vinelandii, respectively. While B. cereus reached an accumulation of 31.3% (0.37 g P3HB L<sup>-1</sup>), A. vinelandii OP achieved 55.8% (2.3 g P3HB L<sup>-1</sup>). The biopolymer was characterized by ATR-FTIR, with a prominent carbonyl (C = O) stretching vibration observed at 1724 cm<sup>-1</sup>. SEC-HPLC analysis revealed mean molecular weights (MMW) weights of 80,050 g mol<sup>-1</sup> to 116,960 g mol<sup>-1</sup> for B. cereus and from 75,805 to 111,000 g mol<sup>-1</sup> for A. vinelandii OP. TGA/DSC analysis revealed that higher agitation rates decrease crystallinity and thermal stability by altering polymer chain alignment. The volumetric oxygen transfer coefficient (k<sub>L</sub>a) confirmed the role of oxygen availability on P3HB. These results highlight two promising strains with distinct metabolic behaviors and strong potential for scale-up in P3HB production. Azotobacter vinelandii ; Biopolymer ; Bacillus cereus ; Respirometry ; Azotobacteraceae ; Cereus ; Thermal stability ; Crystallinity biodegradable polymer synthesis and properties ; Polymer crystallization and properties ; Microplastics and Plastic Pollution
Authors: Kota Yamasaki | Ryohei Hatsuoka | Kenji Wada | Tetsuya Matsuyama | Koichi Okamoto
Source: Photonics (article, 2025-05-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhanced Localized Electric Field from Surface Plasmon Coupling in a Silver Nanostructure Array with a Silver Thin Film for Bioimaging and Biosensing The electric field enhancement effect induced by localized surface plasmon resonance (LSPR) plays a critical role in imaging and sensing applications. In particular, nanocube structures with narrow gaps provide large hotspot areas, making them highly promising for high-sensitivity applications. This study predicts the electric field enhancement effect of structures combining silver nanocubes and a 10 nm thick silver thin film using the finite-difference time-domain (FDTD) method. We demonstrate that the interaction between the silver nanocubes and silver thin film allows control over sharp LSPR peaks in the visible wavelength range. Specifically, the structure with a spacer layer between the silver nanocubes and the silver thin film is suitable for multimodal imaging, while the direct contact structure of the silver nanocubes and the silver thin film shows potential as a highly sensitive refractive index sensor. The 10 nm thick silver thin film enables backside illumination due to its transparency in the visible wavelength region, making it compatible with inverted microscopes and allowing for versatile applications, such as living cell imaging and observations in liquid media. These structures are particularly expected to contribute to advancements in bioimaging and biosensing. Nanostructure ; Materials science ; Surface plasmon ; Biosensor ; Plasmon ; Nanotechnology ; Electric field ; Coupling (piping) ; Optoelectronics ; Thin film ; Surface plasmon resonance ; Nanosphere lithography ; Surface plasmon polariton ; Nanoparticle ; Fabrication ; Physics Gold and Silver Nanoparticles Synthesis and Applications ; Advanced biosensing and bioanalysis techniques ; Plasmonic and Surface Plasmon Research
Authors: Pedro P. Ferreira | Roman Lucrezi | Sangmin Lee | Lucy Nathwani | Matthew Julian | Rohit P. Prasankumar | Warren E. Pickett | Chris J. Pickard | Philip Kim | Christoph Heil
Source: ArXiv.org (preprint, 2025-11-12)
Field: Materials Science — Materials Chemistry

First-principles evidence for conventional superconductivity in a quasicrystal approximant Quasicrystals (QCs) host long-range order without translational symmetry, a regime in which the very foundations of BCS theory are not straightforwardly applicable, yet experiments on QCs and their approximant crystals (ACs) point to conventional, $s$-wave, electron-phonon coupled superconductivity. Here we test the predictive power of the electron-phonon framework in a representative decagonal AC from first principles. Using state-of-the-art \textit{ab initio} methods, we compute the superconducting properties of the recently discovered AC Al$_{13}$Os$_4$ and quantitatively reproduce its bulk $T_\text{c}$. This constitutes, to our knowledge, the first \textit{ab initio} determination of $T_\text{c}$ for an AC and establishes that the electron-phonon framework is predictive in these systems as well. Using the generalized quasichemical approximation for alloy modeling in the decagonal Al--Os family, we predict tunable superconductivity in Al$_{13}$Os$_{4-x}$Re$_x$ and Al$_{13}$Os$_{4-x}$Ir$_x$; in particular, Al$_{13}$Re$_4$ is dynamically stable and estimated to have a $T_\text{c}$ about 30% above Al$_{13}$Os$_4$. Finally, we discuss the role of ACs as high-fidelity proxies for their parent QCs. Although long-range quasiperiodicity may introduce subtle electronic features, our findings indicate that the key ingredients for superconductivity are already encoded in the local structural motifs preserved by the AC. This places the Al--Os and Al--Re families among the most promising candidates for the highest-$T_\text{c}$ quasicrystalline superconductivity. Quasicrystal ; Superconductivity ; Work (physics) ; Point (geometry) ; Order (exchange) Quasicrystal Structures and Properties ; Microstructure and mechanical properties ; Rare-earth and actinide compounds
Authors: Nguyen Le Phuoc | Arun Kumar | Aliaksandr Baidak | Alexander S. Romanov | Mikko Linnolahti
Source: Inorganic Chemistry Frontiers (article, 2025-01-01)
Field: Chemistry — Organic Chemistry

Design rules and experimental validation of carbene–metal–amide luminophores: systematic modification of the amide ligand Computational screening of 70 carbene–metal–amide complexes reveals design rules for optimizing TADF emitters, guiding synthesis of bright deep-blue luminophores with exceptional radioluminescence stability. Amide ; Carbene ; Ligand (biochemistry) ; Chemistry ; Metal ; Polymer chemistry ; Combinatorial chemistry ; Organic chemistry ; Biochemistry ; Catalysis ; Receptor Catalytic Cross-Coupling Reactions ; N-Heterocyclic Carbenes in Organic and Inorganic Chemistry ; Organic Light-Emitting Diodes Research
Authors: Ming Wang | Yunkai Zhou | Zhen‐Yu Yin | Yanhui Zhang | Limin Wang | Xinyu Zhang | Riping Liu
Source: Journal of the American Ceramic Society (article, 2025-02-09)
Field: Materials Science — Materials Chemistry

First‐principles’ study of surface adsorption behaviors of oxygen on Nb <sub>2</sub> C <i>MX</i> enes and their modification by PANI Abstract Large‐scale application of MX ene are mainly limited by their easy oxidation behavior, which destroys their structure stabilities and thereby deteriorates their electrochemical properties as well. In order to understand the mechanism of chemical stability of Nb 2 C– X 2 ( X = O or OH) against oxygen attack and the modification effects of three types of polyaniline (PANI) [pernigraniline polyaniline (oxid‐PANI), leucoemeraldine polyaniline (red‐PANI), emeraldine polyaniline (rmid‐PANI)], the oxygen adsorption behaviors on surface slabs of Nb 2 C– X 2 , PANI and PANI‐modified Nb 2 C– X 2 are systematically investigated and compared by applying density functional theory (DFT) calculations in this work. Among the 42 adsorption systems studied, the nanocomposite of oxid‐PANI/Nb 2 CO 2 stands out due to the oxidation resistance and the structure stability owing to the effects of PANI modification. This is demonstrated by the decreased adsorption activity on the end of Nb 2 CO 2 compared with the original Nb 2 CO 2 . Furthermore, the Bader charge analysis and the electron density difference maps illustrate that around 0.11 e transfers from the PANI‐end to the MX ene‐end, which explains the physics behind the improvement of oxidation resistance in the MX ene matrix. Therefore, our studies here indicate that the improvement of the oxidation resistance and the structure stability of Nb 2 C‐type MX enes can be effectively qualified by the PANI‐modification, which gives theoretical guidelines for the preparation and the applications of MX ene materials. Polyaniline ; Adsorption ; Nanocomposite ; Electrochemistry ; Oxygen ; Materials science ; Surface modification ; Density functional theory ; Chemical stability ; Chemical engineering ; Chemistry ; Physical chemistry ; Nanotechnology ; Polymer ; Computational chemistry ; Organic chemistry ; Composite material ; Electrode ; Polymerization MXene and MAX Phase Materials ; 2D Materials and Applications ; Ferroelectric and Negative Capacitance Devices
Authors: Pavlo Prysyazhnyuk | I. P. Yaremiy | A. H. Kharlov | M. P. Makohin | I. M. Umantsiv | V. V. Savchyn | O. I. Misiuk
Source: Physics and Chemistry of Solid State (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

First-Principles Study of the Mechanical Properties of (Ti,V)C Solid Solutions Ternary transition metal carbides like Ti1-xVxC offer potential for enhanced mechanical properties, but exploring the vast compositional space is challenging. This study employs first-principles calculations combined with the Cluster Expansion (CE) method to systematically investigate the phase stability, elastic properties, hardness, and electronic structure of the Ti1-xVxC system. Density Functional Theory (DFT) calculations using VASP informed the CE model constructed via the ATAT toolkit, which predicted several stable intermediate configurations at 0 K relative to TiC and VC. Elastic constants calculated for these stable phases revealed non-monotonic trends, with Shear (G) and Young's (E) moduli peaking near x = 0.5. Vickers hardness (Hv), estimated by averaging five empirical models based on calculated Bulk (B) and G moduli, was found to reach a maximum of approximately 32.6 GPa at the Ti0.67V0.33C composition, surpassing the calculated values for the binary endpoints. Analysis of Pugh's ratio (B/G) indicated intrinsic brittleness across all compositions, with maximum brittleness correlating with the region of maximum stiffness. Electronic structure calculations (DOS, ELF, Deformation Density) using the BAND code confirmed strong covalent p-d hybridization as the origin of the high stiffness and revealed composition-dependent changes related to Fermi level shifts. This work identifies Ti0.67V0.33C as the most promising composition for maximizing hardness in this system and provides theoretical guidance for designing advanced carbide-based materials. Materials science MXene and MAX Phase Materials ; Metal and Thin Film Mechanics ; Advanced materials and composites
Authors: Xinghua Wu | Yanyan Guo | Qingkai Wang
Source: Coatings (article, 2025-02-06)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Tunable Group Delay of Reflected Beam in Multilayered Structures with Antisymmetric Graphene via Magnetic Control In this paper, we demonstrate the magnetic field-adjustable group delay of the reflected beam in the terahertz frequency range, using a multilayer architecture incorporating three layers of antisymmetric graphene. The observed enhancement in group delay results from localized field amplification, which occurs due to the excitation of surface plasmon polaritons on the graphene at the interface between two dielectric layers. By considering the quantum mechanical response of graphene, the polarity of the group delay can be reversed by exploiting the antisymmetric conductivity characteristics of graphene. Furthermore, the group delay can be dynamically modulated either by varying the external magnetic field or by adjusting the structural parameters. The achieved enhancement and tunability of the group delay offer significant potential for the development of graphene-based terahertz modulation devices and other optical delay applications. Graphene ; Antisymmetric relation ; Group (periodic table) ; Beam (structure) ; Materials science ; Optics ; Physics ; Nanotechnology ; Quantum mechanics Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies ; Electromagnetic Scattering and Analysis
Authors: Hua Ji | Hongjun Yang | Zehao Li
Source: Textiles (article, 2025-09-03)
Field: Materials Science — Biomaterials

Application of Textile Technology in Vascular Tissue Engineering Cardiovascular diseases pose a significant global health burden, driving the need for artificial vascular grafts to address limitations of autologous and allogeneic vessels. This review examines the integration of fiber materials and textile technologies in vascular tissue engineering, focusing on structural mimicry and functional regeneration of native blood vessels. Traditional textile techniques (weaving, knitting, and braiding) and advanced methods (electrospinning, melt electrowriting, wet spinning, and gel spinning) enable the fabrication of fibrous scaffolds with hierarchical architectures resembling the extracellular matrix. The convergence of textile technology and fiber materials holds promise for next-generation grafts that integrate seamlessly with host tissue, addressing unmet clinical needs in vascular tissue regeneration. Textile ; Tissue engineering ; Biomedical engineering ; Engineering ; Materials science ; Composite material Electrospun Nanofibers in Biomedical Applications ; Tissue Engineering and Regenerative Medicine ; Bone Tissue Engineering Materials
Authors: Teodor A. Cucuiet | Andreas Vargas Jentzsch | Flavio Picini | Mounir Maaloum | Guillaume Raffy | Émilie Moulin | Dario M. Bassani | Nicolas Giuseppone
Source: Angewandte Chemie (article, 2025-09-16)
Field: Chemistry — Organic Chemistry

Inverting the Circularly Polarized Luminescence Handedness of Chiral Supramolecular Polymers Using Temperature Abstract The supramolecular polymerization and chiroptical properties of two enantiopure triarylamine trisamide (TATA) monomers bearing aggregation‐induced emissive tetraphenylethene (TPE) units are described. A monosubstituted and a trisubstituted monomer were synthesized and their self‐assembly was investigated upon either fast or slow cooling of chlorobenzene solutions. Depending on the cooling rate, two distinct fluorescent self‐assemblies of opposite supramolecular chiralities were obtained from each monomer. Both the TATA and the TPE units were found to play important roles in the self‐assembly process and chiroptical properties. Remarkably, the self‐assembly of the monosubstituted monomer gave rise to a strong circularly polarized luminescence originating from the TATA core ( g lum values as high as |1.8·10 −2 | in solution) with opposite cooling‐rate‐dependent handedness. Enantiopure drug ; Luminescence ; Monomer ; Supramolecular chemistry ; Supramolecular polymers ; Polymerization ; Fluorescence ; Chlorobenzene Synthesis and Properties of Aromatic Compounds ; Luminescence and Fluorescent Materials ; Supramolecular Self-Assembly in Materials
Authors: Teodor A. Cucuiet | Andreas Vargas Jentzsch | Flavio Picini | Mounir Maaloum | Guillaume Raffy | Émilie Moulin | Dario M. Bassani | Nicolas Giuseppone
Source: Angewandte Chemie International Edition (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

Inverting the Circularly Polarized Luminescence Handedness of Chiral Supramolecular Polymers Using Temperature The supramolecular polymerization and chiroptical properties of two enantiopure triarylamine trisamide (TATA) monomers bearing aggregation-induced emissive tetraphenylethene (TPE) units are described. A monosubstituted and a trisubstituted monomer were synthesized and their self-assembly was investigated upon either fast or slow cooling of chlorobenzene solutions. Depending on the cooling rate, two distinct fluorescent self-assemblies of opposite supramolecular chiralities were obtained from each monomer. Both the TATA and the TPE units were found to play important roles in the self-assembly process and chiroptical properties. Remarkably, the self-assembly of the monosubstituted monomer gave rise to a strong circularly polarized luminescence originating from the TATA core (g<sub>lum</sub> values as high as |1.8·10<sup>-2</sup>| in solution) with opposite cooling-rate-dependent handedness. Luminescence ; Enantiopure drug ; Monomer ; Supramolecular chemistry ; Supramolecular polymers ; Polymerization ; Fluorescence Luminescence and Fluorescent Materials ; Synthesis and Properties of Aromatic Compounds ; Supramolecular Self-Assembly in Materials
Authors: Johannes Wega
Source: CHIMIA International Journal for Chemistry (article, 2025-04-30)
Field: Chemistry — Physical and Theoretical Chemistry

Understanding Photoinduced Symmetry- Breaking Charge Separation Symmetry-breaking charge separation (SB-CS) is a photoinduced electron transfer reaction in which the chromophore acts as both the acceptor and the donor. This reaction which is still poorly understood may enable long-lived charge separation interesting for many applications. Here we show that SB-CS can be realised bimolecularly with perylene and discuss the factors favouring it. Furthermore, using a pyrene bichromophoric system, we discuss the influence of interchromophore coupling and how the photophysics can be fine-tuned to yield SB-CS over other processes such as excimer formation. Photoinduced charge separation ; Perylene ; Symmetry breaking ; Charge (physics) ; Chromophore ; Photochemistry ; Chemical physics ; Pyrene ; Acceptor ; Photoinduced electron transfer ; Excimer ; Quantum yield ; Symmetry (geometry) ; Electron transfer ; Chemistry ; Yield (engineering) ; Materials science ; Optics ; Physics ; Molecule ; Catalysis ; Fluorescence ; Photocatalysis ; Organic chemistry ; Condensed matter physics ; Quantum mechanics Photochemistry and Electron Transfer Studies ; Molecular Junctions and Nanostructures ; Spectroscopy and Quantum Chemical Studies
Authors: Afzal Shaikh, Darthi Devakumar, S. Radhika, Akhiljith, Swathi. S, Prince Bhalla, Krutika Amitkumar Poshiya, V. Sandhya
Source: Vascular and Endovascular Review (article, 2025-01-01)
Field: Chemistry — Analytical Chemistry

Analytical Method Development of a Stability-Indicating RP-HPLC Technique for Simultaneous Estimation of Metformin and Sitagliptin in Combined Dosage Forms The present study focuses on the development and validation of a stability-indicating reverse-phase high-performance liquid chromatography (RP-HPLC) method for the simultaneous estimation of Metformin hydrochloride and Sitagliptin phosphate in combined dosage forms. Owing to the increasing use of fixed-dose combinations for the treatment of type 2 diabetes mellitus, a robust analytical method is essential for ensuring quality control and regulatory compliance. Method development was carried out on a C18 column using a mobile phase of phosphate buffer (pH 4.5) and acetonitrile (60:40 v/v) at a flow rate of 1.0 mL/min, with detection at 260 nm. The method achieved well-resolved peaks with retention times of 3.10 and 6.52 minutes for Metformin and Sitagliptin, respectively. Validation, in accordance with ICH Q2(R1) guidelines, demonstrated specificity, linearity (r² &gt; 0.999), accuracy (recoveries 98–102%), and precision (%RSD &lt; 2). Forced degradation studies under acidic, alkaline, oxidative, thermal, and photolytic stress conditions confirmed the stability-indicating capability, as the method successfully separated drugs from their degradation products without interference. System suitability parameters, including theoretical plates (&gt;5000), tailing factors (~1.0), and resolution (&gt;2), confirmed robustness and reproducibility. Compared with previously reported methods, the proposed technique offers simplicity, cost-effectiveness, and shorter run time while retaining regulatory compliance. The developed RP-HPLC method is therefore suitable for routine analysis, stability testing, and quality control of fixed-dose formulations containing Metformin and Sitagliptin. Dosage form ; Sitagliptin ; Metformin ; Quality by Design ; Metformin Hydrochloride ; Retention time ; Sitagliptin Phosphate ; Robustness (evolution) Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Diabetes Treatment and Management