jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Carmen Ciavarella | Luana Di Lisa | Gianandrea Pasquinelli | Maria Letizia Focarete | Sabrina Valente
Source: Biomolecules (article, 2025-06-13)
Field: Materials Science — Biomaterials

A 3D Composite Model Using Electrospinning Technology to Study Endothelial Damage Endothelial dysfunction triggers atherosclerosis pathogenesis. This study aimed at developing a 3D scaffold model able to reproduce in vitro the human vascular intima and study the endothelial damage induced by oxidative low-density lipoproteins (ox-LDLs) and shear stress. (2) Methods: Three-dimensional sandwich-like scaffolds were fabricated using electrospinning technology, functionalized with type I collagen and laminin, and subsequently coated with methacrylated gelatin hydrogel (GelMa) to achieve the final composite structure. Human umbilical vein endothelial cells (HUVECs) were used as the cell model for testing the suitability of 3D supports for cell culture exposed to ox-LDL both under static and shear stress conditions. Cell viability, ultrastructural morphology, and nitric oxide (NO) levels were analyzed. (3) Results: Electrospun mats and their functionalization were optimized to reproduce the chemical and physical properties of the vascular intima tunica. The 3D supports were suitable for the cell culture. Ox-LDL did not affect the HUVEC behavior in the 3D models under a static environment. Conversely, high shear stress (500 µL/min, HSS) significantly decreased the cell viability, also under the ox-LDL treatment. (4) Conclusions: Endothelial cell cultures on electrospun supports exposed to HSS provide a candidate in vitro model for investigating the endothelial dysfunction in atherosclerosis research. Technical improvements to the experimental setting are necessary for validating and standardizing the suggested 3D model. Electrospinning ; Composite number ; Materials science ; Computer science ; Composite material ; Polymer Electrospun Nanofibers in Biomedical Applications ; 3D Printing in Biomedical Research ; Mesenchymal stem cell research
Authors: Robert S. Yafele | R Bernard | Abhishek Pareek | Marcin Kałek
Source: European Journal of Organic Chemistry (article, 2025-07-03)
Field: Chemistry — Organic Chemistry

C4‐Regioselective Dearomatization of Quinolinium Salts via Morita–Baylis–Hillman Reaction An intermolecular Morita–Baylis–Hillman reaction employing N ‐benzylquinolinium salts as electrophiles is developed. The reaction proceeds through a C4‐selective dearomatization of the quinolinium substrate, contrary to the C2‐regioselectivity that is observed in a previous report on a similar process. The switch in the regioselectivity is accomplished through the change of the counterion in the quinolinium salt to PF 6 − and the alteration of the reaction conditions, such as the application of a different catalyst (DABCO). The reaction allows for the preparation of functional group‐rich products featuring the important 1,4‐dihydroquinoline scaffold, complementing the earlier method which provides the corresponding 1,2‐dihydroquinoline counterparts. The developed reaction is compatible with a range of substrates that also encompasses acridinium salts. Chemistry ; Regioselectivity ; Organic chemistry ; Organocatalysis ; Morita therapy ; Combinatorial chemistry ; Catalysis ; Enantioselective synthesis Chemical Synthesis and Reactions ; Synthesis of heterocyclic compounds ; Sulfur-Based Synthesis Techniques
Authors: Carl J. Claus | Monet Concepcion Maguyon-Detras | Jewel A. Capunitan | Rowena B. Carpio | M.C. del Barrio
Source: International Journal of Renewable Energy Development (article, 2025-08-17)
Field: Materials Science — Materials Chemistry

Parametric study on the hydrothermal synthesis of fluorescent p-doped carbon quantum dots from banana peels (Musa acuminata) and their photocatalytic performance towards hexavalent chromium reduction Hexavalent chromium (Cr(VI)) represents a significant risk to both human health and the environment. Photocatalysis offers a promising method for reducing Cr(VI) to the less toxic Cr(III) state, which can be easily precipitated and removed. Carbon quantum dots (CQDs) have become prominent in photocatalysis owing to their facile synthesis, light-harvesting capacity, and electron transfer properties. In this study, banana peel (Musa acuminata) powder containing approximately 59.58 ± 7.43% (w/w) carbohydrates and 15.67 ± 0.15% (w/w) moisture, serves as a sustainable carbon source for synthesizing CQDs, through the hydrothermal method. Phosphoric acid was introduced as a dopant and catalyst, promoting the formation of fluorescent phosphorus-doped carbon quantum dots (P-CQDs). These P-CQDs were then used as photocatalysts for the visible light-induced reduction of Cr(VI). This research employed a 2k factorial experimental design to evaluate the effects of hydrothermal synthesis conditions such as phosphoric acid-to-banana peel powder mass ratio (1:1 to 2:1), reaction temperature (140°C to 180°C), and reaction time (4 to 8 hours) on the photoreduction of 50ppm Cr(VI) in synthetic wastewater. Photoreduction efficiencies ranged from 57.3% to 85.4% after 2 hours of visible light irradiation. Analysis of Variance (ANOVA) results at a 95% confidence interval demonstrated that all three factors significantly influenced the reduction efficiency. Furthermore, UV-Vis spectroscopy of P-CQDs at varying hydrothermal synthesis conditions revealed characteristic absorption bands at π–π* transitions of the C=C bonds in the core structure and n–π* transitions of C=O/P domains on the surface. Meanwhile, FTIR analysis of P-CQD samples has shown several peaks corresponding to hydroxyl, carbonyl, carboxyl and phosphorus-containing functional groups. The synthesized compound also exhibited strong photoluminescence with blue-green emission under 365 nm UV light. These findings are crucial for further research aimed at optimizing the synthesis of sustainable P-CQD photocatalysts. Hexavalent chromium ; Photocatalysis ; Hydrothermal circulation ; Chromium ; Fluorescence ; Quantum dot ; Photochemistry ; Pulp and paper industry ; Nuclear chemistry ; Chemistry ; Materials science ; Waste management ; Catalysis ; Nanotechnology ; Chemical engineering ; Engineering ; Metallurgy ; Physics ; Organic chemistry ; Optics Carbon and Quantum Dots Applications ; Mercury impact and mitigation studies ; Nanocluster Synthesis and Applications
Authors: Loredana Preda | Diana Visinescu | Elena Ionela Neacşu | Maria Marcu | Tanţa Spătaru | Cristian D. Ene | Silviu Preda | Vasile-Adrian Surdu | Bogdan Ştefan Vasile | Roxana Truşcă | Adrian Ionuț Nicoară | Elena Mirabela Soare | Maria‐Gabriela Alexandru | Adelina‐Carmen Ianculescu
Source: Dalton Transactions (article, 2025-01-01)
Field: Materials Science — Polymers and Plastics

Rare α-MoO <sub>3</sub> –K <sub>2</sub> Mo <sub>4</sub> O <sub>13</sub> hybrid structures obtained <i>via</i> a single molecular precursor approach Rare K/Mo-based hybrid structures were obtained through a new approach, employing the 4d cyanometallate complex, K<sub>4</sub>[Mo<sup>IV</sup>(CN)<sub>8</sub>], as a new single molecular precursor. The dissociation of the K<sub>4</sub>[Mo<sup>IV</sup>(CN)<sub>8</sub>] complex, under hydrothermal conditions, led to the dark-brown amorphous material P. The subsequent calcination of P gave rise to the light-yellow crystalline products 1 (at 400 °C) and 2 (at 500 °C). The XRD data and Rietveld analysis revealed that 1 and 2 consist of a mixture of two crystalline phases: orthorhombic α-MoO<sub>3</sub> and triclinic K<sub>2</sub>Mo<sub>4</sub>O<sub>13</sub>, in close percentages, with a prevalence of the molybdenum oxide phase. <i>In situ</i> XRD experiments up to 630 °C showed that the thermal conversion of P results in the formation of the α-MoO<sub>3</sub>-K<sub>2</sub>Mo<sub>4</sub>O<sub>13</sub> mixture, in which α-MoO<sub>3</sub> grows along the (0<i>k</i>0) direction, as the temperature increases, whereas the triclinic K<sub>2</sub>Mo<sub>4</sub>O<sub>13</sub> phase melts at 520° C. These results were confirmed by the <i>in situ</i> Raman experiments on P. The FE-SEM analysis revealed a temperature-dependent morphology: the fused quasi-spherical aggregates of very small nanoparticles of P (up to 10 nm) were converted into large conglomerates comprising a mixture of fused rods/prisms of α-MoO<sub>3</sub> and nano- and sub-micron sized polyhedral-type K<sub>2</sub>Mo<sub>4</sub>O<sub>13</sub> particles for 1, and, for 2, into well-separated phases of α-MoO<sub>3</sub> micro-particles with a 1D morphology and sub-micron polyhedral particles of potassium tetramolybdate. For 2, HR-TEM investigations revealed details of a complex self-assembly mechanism of the elongated particles of molybdenum oxide into 1D hierarchical structures (belts, rods and thick prisms). The capacitive features of the graphite-electrodes modified with P, 1 and 2 materials, as well as with a mixture of graphene and 2 were investigated. Materials science ; Chemistry ; Combinatorial chemistry ; Nanotechnology Transition Metal Oxide Nanomaterials ; Polyoxometalates: Synthesis and Applications ; Catalysis and Oxidation Reactions
Authors: Urmimala Dey | Natalya S. Fedorova | Jorge Íñiguez-González | Hugo Aramberri
Source: ArXiv.org (preprint, 2025-10-20)
Field: Materials Science — Materials Chemistry

Chiral soft mode transition driven by strain in ferroelectric bubble domains Chirality in solids is attracting growing attention as a potential ferroic order, yet virtually no paradigmatic example of a soft-mode achiral-to-chiral phase transition has been firmly established to date. Here we identify ferroelectric bubble domains as a model system that undergoes a strain-driven achiral-to-chiral transition exhibiting the hallmarks of spontaneous symmetry breaking. Using second-principles atomistic simulations, we uncover chiral phonon modes in ferroelectric/dielectric superlattices that soften under epitaxial strain following textbook soft-mode behaviour. The transition is accompanied by a change in topological character, highlighting an interplay between chirality and topology in these systems. This work provides a concrete step towards establishing chirality as a genuine ferroic order in solids. Chirality (physics) ; Ferroelectricity ; Phase transition ; Soft modes ; Topological defect ; Superlattice ; Work (physics) ; Topology (electrical circuits) ; Phonon Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Photorefractive and Nonlinear Optics
Authors: Lawan Salamatu | Yusuf Hindatu | Muhammad Adnan Nasir | G. Mohammed
Source: Dutse Journal of Pure and Applied Sciences (article, 2025-10-11)
Field: Materials Science — Biomaterials

Production of medium-chain-length-polyhydroxyalkanoates using Bacillus australimaris isolated from groundnut oil mill dirt. The environmental burden of petroleum-based plastics has intensified interest in biodegradable alternatives such as polyhydroxyalkanoates (PHAs). This study reports the production of medium-chain-length PHAs (mcl-PHAs) using Bacillus australimaris isolated from groundnut oil mill dirt, an underexplored agro-industrial waste. The isolate was screened using Sudan Black B staining and identified via 16S rRNA gene sequencing. Cultivation in optimized mineral medium supplemented with lauric acid resulted in an average yield of 0.8033 g PHA per 5 g biomass, corresponding to 8.033 g/L volumetric yield. FTIR analysis confirmed the presence of key functional groups including carbonyl esters, while SEM revealed uneven surface morphology and a carbon-rich composition (98.86%). XRD patterns showed semi-crystalline characteristics, and TGA indicated thermal stability with major degradation occurring at 228.01°C. These results establish Bacillus australimaris as a promising candidate for mcl-PHA biosynthesis and highlight the utility of groundnut oil mill dirt as a microbial source. The findings support the development of cost-effective, biologically derived polymers for sustainable materials applications. Polyhydroxyalkanoates ; Lauric acid ; Bacillus (shape) ; Castor oil ; Thermal stability ; Biodegradation ; Fourier transform infrared spectroscopy ; Bacteria ; Biofuel biodegradable polymer synthesis and properties ; Microplastics and Plastic Pollution ; Nanocomposite Films for Food Packaging
Authors: Wagh Sg | Barot Tb | Patel Nn | Tularam Barot | M Jbilou | A Ettabia | A Guyot-Hermann | J Guyot | A Sano | T Kuriki | Y Kawashima | H Takeuchi | T Hino | T Niwa | K Pitt | R Pea | J Tew | K Pal | R Smith | Z Nagy | J Litster | S Aoki | H Takenaka | H Smith | I Puddington | J Farnand | P Szabo-Revesz | M Hasznos-Nezdei | B Farkas | H Gcz | K Pintye-Hodi | I Ers | F Cui | K Kiuchi | S Prathipati | V Ganesan | S Patil | S Sahoo | M Okumura | U Varia | A Patel | H Katariya | K Detholia | D Amaro-Gonzlez | B Biscans | P Kulkarni | B Nagavi | J Thati | N Bhagat | A Yadav | P Mastud | R Khutale | A Blandin | D Mangin | A Rivoire | J Klein | J Bossoutrot | C Subero-Couroyer | Y Javadzadeh | Z Vazifehasl | S Dizaj | M Mokhtarpour | V Hornn | M Ito | H Shimada | C Tabelin | S Jeon | I Park | N Hiroyoshi | H Zhang | Y Chen | J Wang | J Gong | K Morishima | A Paradkar | A Pawar | J Chordiya | V Patil | A Ketkar | M Maghsoodi | C Burcham
Source: International Journal of Biology Pharmacy and Allied Sciences (article, 2025-05-29)
Field: Chemistry — Physical and Theoretical Chemistry

PROCESSING FACTORS AFFECTING THE PROPERTIES OF SPHERICAL AGGLOMERATES Spherical agglomerates, formed through a particle engineering technique known as spherical crystallization, are crucial in pharmaceutical industry.This review explores the key factors and operational parameters affecting the properties of spherical agglomerates, with a focus on their impact in pharmaceutical applications.The judicious choice of solvent addition methods, bridging liquids, and agitation temperatures significantly impacts agglomerate size, morphology, surface texture, and dissolution rates.These properties have a direct bearing on the efficiency of drug delivery systems.Furthermore, mechanical properties, thereby affecting the flow properties and compressibility of agglomerates, which are critical for tablet manufacturing have also been discussed.Nuclei formation, consolidation, coalescence, and layering are integral processes that allow for the customization of agglomerate properties.Control over these factors is imperative for tailoring agglomerates to meet specific product requirements, ensuring efficient drug delivery, consistent product quality, and controlled drug release. Agglomerate ; Materials science ; Biological system ; Composite material ; Biology Electrostatics and Colloid Interactions ; Material Properties and Applications ; Coagulation and Flocculation Studies
Authors: Gabriel Lombardo | Andrés G. Salvay | María Clara Pagliaricci | Norma B. D’Accorso | E. Rossi | María Inés Errea
Source: Polysaccharides (article, 2025-09-29)
Field: Materials Science — Polymers and Plastics

Tuning the Properties of Redox-Responsive Chitosan Networks Through Diacid Chain Length and EDC–Carboxylic Acid Molar Ratio In this work, redox-responsive chitosan derivatives were prepared by crosslinking with disulfide-bridged dicarboxylic acids. Taking into account that structural variations in diacids can lead to significant differences in properties, especially swelling capacity, this study aimed to evaluate the impact of increasing alkyl chain length and hydrophobicity. Two dicarboxylic acids of different hydrophobic character and chain length were used: dithiodiglycolic acid (DTGA) and dithiopropionic acid (DTPA). The resulting materials were fully characterized. Despite their structural similarity, the derivatives exhibited distinct behaviors: DTGA derivatives formed stable hydrogels, whereas DTPA ones remained compact upon contact with water. These results were confirmed by swelling measurements and oscillatory rheology. The EDC:COOH molar ratio was also evaluated, revealing a strong effect on the degree of crosslinking. Moreover, DTGA systems prepared at a 1:1 ratio showed significantly higher swelling than those synthesized at 3:1. Regarding redox responsiveness, it was assessed by quantifying thiol content before and after reduction with sodium borohydride, and reversibility was assessed through reduction–oxidation cycles. Finally, preliminary experiments evaluated the materials’ ability to incorporate benzalkonium chloride as a model biocide, and their release was tested in the presence of thiosulfate-reducing bacteria, providing initial insight into their behavior in redox-responsive delivery systems. Swelling ; Molar ratio ; Benzalkonium chloride ; Chitosan ; Alkyl ; Redox ; Molar ; Sodium Conducting polymers and applications ; Nanocomposite Films for Food Packaging ; Analytical Chemistry and Sensors
Authors: Rosalinda Ipanaque-Chávez | Marcos Loroño | Tania Córdova | José Luis Paz
Source: Molecules (article, 2025-12-27)
Field: Chemistry — Organic Chemistry

Substituent Effects in the Thermal Decomposition of 1,2,4-Triazol-3(2H)-Ones and Their Thione Analogues: A DFT Study with Functional Performance This computational study investigates the thermal decomposition of 1,2,4-triazol-3(2H)-ones and their thione analogues using Density Functional Theory (DFT). The reaction proceeds via a concerted, six-membered cyclic transition state, primarily driven by the breaking of the N-N bond. A key finding is that the accuracy of the calculated activation energies (Ea) strongly depends on the choice of DFT functional. For sulfur-containing systems (thiones), the hybrid functional APFD (with 25% Hartree-Fock exchange) provides the most reliable results, effectively describing their higher polarizability. In contrast, for oxygen-containing systems (triazolones), the dispersion-corrected functional B97D-GD3BJ (with 0% Hartree-Fock exchange) delivers superior accuracy by better modeling electrostatic and dispersion interactions. The -CH<sub>2</sub>CH<sub>2</sub>CN group at the N-2 position acts not only as a protecting group but also stabilizes the transition state through non-covalent interactions. Electron-withdrawing substituents slightly increase the E<sub>a</sub>, while electron-donating groups decrease it. Sulfur analogues consistently show significantly lower activation energies (by ~40 kJ/mol) than their oxygen counterparts, explaining their experimentally observed faster decomposition. This work establishes a dual-methodology computational framework for accurately predicting the kinetics of these reactions, providing valuable insights for the regioselective synthesis of biologically relevant triazole derivatives via controlled pyrolysis. Density functional theory ; Substituent ; Decomposition ; Functional group ; Thermal decomposition ; Dispersion (optics) ; Transition state theory ; Transition state ; Regioselectivity Organic Chemistry Cycloaddition Reactions ; Click Chemistry and Applications ; Chemical Reaction Mechanisms
Authors: Renata Gašparová
Source: Reactions (article, 2025-12-02)
Field: Chemistry — Organic Chemistry

Furo[3,2-b]pyrrole-5-carboxylate as a Rich Source of Fused Heterocycles: Study of Synthesis, Reactions, Biological Activity and Applications Furo[3,2-b]pyrroles (FPs) are important members of the heteropentalene family. In particular, furo[3,2-b]pyrrole-5-carboxylates (FPcs) are commonly used as versatile building blocks for the synthesis of a large library of FP derivatives. Their structure with five potential reaction centres and an electron-rich character enables a wide range of transformations, from simple substitutions to multi-step reactions, yielding complex compounds with a furo[3,2-b]pyrrole scaffold. Many furo[3,2-b]pyrrole derivatives exhibit promising biological activity, while others have been employed in the construction of π-conjugated fused systems for optoelectronics. Efficient synthetic routes to furo[3,2-b]pyrrole derivatives are therefore of considerable interest. This review focuses on the synthetic methods leading to furo[3,2-b]pyrrole-5-carboxylates (FPcs), from the first successful attempts in the 1970s to recent approaches. Various methodologies are reported for the construction of complex molecules built from furo[3,2-b]pyrrole-5-carboxylates, emphasising their utility in the synthesis of fused heterocycles. This review also covers recent advances in screening for biological activity and applications such as fluorescent dyes. Biological activity ; Synthetic biology ; Biological materials ; Simple (philosophy) ; Biological organism Synthesis and Characterization of Pyrroles ; Synthesis and Reactivity of Heterocycles ; Synthesis and pharmacology of benzodiazepine derivatives
Authors: Nathan C. Harvey-Reid | Hayley S. Scott | Komal M. Patil | Naveen Kumar | Colm Healy | Michael J. Zaworotko | Soumya Mukherjee | Paul E. Kruger
Source: CrystEngComm (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Fine-tuning of gas uptake and selectivity in a hexafluorozirconate pillared coordination network that features two porous phases We report the synthesis of two novel coordination networks, ZRFSIX-21-Cu-α and ZRFSIX-21-Cu-β , utilising hexafluorozirconate (ZrF 6 2− ) anions. Both materials are shown to be C 2 H 2 selective over different gases, based on the synthesised phases. Selectivity ; Porosity ; Porous medium ; Chemical engineering ; Materials science ; Chemistry ; Engineering ; Organic chemistry ; Catalysis ; Composite material Metal-Organic Frameworks: Synthesis and Applications ; Methane Hydrates and Related Phenomena ; Hydrocarbon exploration and reservoir analysis
Authors: Mohamed Agbaria | Zackaria Nairoukh
Source: Organic Letters (article, 2025-09-02)
Field: Chemistry — Organic Chemistry

Dearomative Cyclization of Ynamides toward the Formation of Fused Diazabicycles We report a selective dearomative cyclization strategy for the synthesis of 3,4-fused diazabicycles from 3-substituted pyridyl ynamides. The method combines a chemo-, regio-, and stereoselective carbometalation with a regioselective dearomatization, enabling access to a broad range of diazabicyclic scaffolds with varied ring sizes. The protocol accommodates alkyl and aryl Grignard reagents, tolerates diverse functional groups, and supports stereodivergent synthesis, offering a versatile platform for constructing complex fused <i>N</i>-heterocycles with potential relevance to medicinal chemistry. Regioselectivity ; Chemistry ; Combinatorial chemistry ; Stereoselectivity ; Aryl ; Ring (chemistry) ; Alkyl ; Reagent ; Stereochemistry ; Organic chemistry ; Catalysis Catalytic Alkyne Reactions ; Catalytic C–H Functionalization Methods ; Cyclopropane Reaction Mechanisms
Authors: Hoài Thương Nguyễn | A. Yu. Milinskiy | С. В. Барышников | I. A. Chernechkin | Phan Thi Bich Thao
Source: Journal of Ovonic Research (article, 2025-08-15)
Field: Materials Science — Ceramics and Composites

Influence of nanoconfinement on structure and phase transitions in RbNO3/porous glass composites This study aims at clarifying the structure, thermal and dielectric properties of a nanocomposite consisting of rubidium nitrate embedded in a porous borosilicate glass matrix (15.3 nm). Experimental data were obtained using X-ray diffraction, Fouriertransform infrared spectroscopy, differential thermal analysis and dielectric measurements, enabling the identification of the effects of nanoconfinement on the phase transitions. It was found that the temperature of phase transition from the trigonal to cubic phase in the filled rubidium nitrate was significantly reduced from 439 K to 422 K. This finding was corroborated by both differential thermal analysis, X-ray diffraction methods and Landau's phenomenological theory Porosity ; Materials science ; Composite material ; Phase (matter) ; Porous medium ; Chemistry Glass properties and applications ; Ferroelectric and Piezoelectric Materials ; Photonic Crystals and Applications