jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Andrzej Kuczumow | Agnieszka Lasota | M. Gorzelak | Paulina Wojtyła-Buciora | Przemysław Biliński | Małgorzata Bernatek | Karolina Turżańska | Jan Olszewski | Przemysław Dyndor | Maciej Jarzębski | Marek Wieruszewski | Mirosław Jabłoński
Source: Molecules (article, 2026-02-18)
Field: Materials Science — Biomaterials

Steering of Crystal Cell Volumes in Apatites and Bioapatites The biological variability of apatites in different hard tissues of organisms was the starting point for this investigation. Materials such as whale rostrums, ganoine, and some fish bones were analyzed. It has been proven that different organisms select specific kinds of apatites for the construction of their hard organs at the level of the crystal cell. This probably results from the long-lasting adaptation of the construction to their environmental needs. The materials are characterized by the parameters Δd and ΔE, being the real and apparent deviations from Bragg's dimension d and the energy of excitation in XRD-E. This study is based on previously published, verified results from a number of researchers and research groups. The derivation of expressions was possible due to an original approach to Bragg's equation, finally finished in the reformulation of the law, which describes the interplay between the absolute value of the probing excitation energy E and the crystal cell's internal volume V. It enabled the classification of apatite biomaterials in living and fossil organisms, as well as the classification of the apatite excretions. In addition, the following different possible modes of changes in Bragg's dimension d were illustrated-spontaneous geometrical expansion, thermal action, pressurization, and single- and multiple-ion exchanges. The contributions of such expansions were estimated. We can steer the cell volume of apatites in various ways. It has been proven that the volume expansion is linearly coupled with the expansion of Bragg's d parameter in the hexagonal system. Apatite ; Thermal expansion ; Volume (thermodynamics) ; Crystal (programming language) ; Excitation ; Thermal ; Fish <Actinopterygii> Calcium Carbonate Crystallization and Inhibition ; Bone Tissue Engineering Materials ; Mineralogy and Gemology Studies
Authors: Teresa Pereira | André F. Carvalho | Filipe Teixeira | Andreia Patrícia Magalhães | David M. Pereira | Loïc Hilliou | Antero Abrunhosa | M. Bañobre-López | Paula M. T. Ferreira | José A. Martins
Source: Gels (article, 2026-04-01)
Field: Materials Science — Biomaterials

N-Succinylated Canonical vs. Dehydropeptides: Contrasting Self-Assembly Pathways and Hydrogel Properties Limited mechanical robustness and prompt proteolytic degradation preclude wider biomedical application of supramolecular peptide hydrogels. Low-molecular-weight dehydropeptides represent a promising class of hydrogelators, owing to their enhanced proteolytic stability, high self-assembly propensity, biocompatibility, and tunable rheological and drug-release properties. Herein, we prepared a small library of N-succinylated dehydrotripeptides (Suc-L-Xaa-L-Phe-Z-ΔPhe-OMe/-OH; Xaa = Phe or Val), together with the canonical analogs (Suc-L-Phe-L-Phe-L-Phe-OMe/-OH), to assess whether in addition to proteolytic resistance, dehydropeptides offer clear advantages over canonical peptides in terms of self-assembly, gelation efficacy, mechanical performance, and cargo release. Peptide self-assembly, hydrogel formation, and supramolecular organization were investigated by fluorescence and circular dichroism (CD) spectroscopy, molecular dynamic (MD) simulations, Thioflavin T hydrogel staining, ATR-FTIR spectroscopy, transmission electron microscopy (TEM), and rheological measurements. Drug-release performance was evaluated using methyl orange as a model cargo. Overall, the dehydropeptide-based hydrogels displayed enhanced gelation efficacy, improved mechanical properties, and sustained release profiles compared to canonical analogs. Spectroscopic analysis (CD and ATR-FTIR) and molecular dynamic simulations indicated that the dehydropeptides preferentially self-assemble into more ordered supramolecular fibrils, with extended β-sheet-like packing, whereas the canonical peptides predominantly populate more disordered backbone environments. Proteolysis assays with α-chymotrypsin revealed that both canonical and dehydropeptide methyl esters underwent chymotrypsin-catalyzed ester hydrolysis. Importantly, only the canonical dicarboxylic acid underwent further proteolytic degradation. The dehydropeptide dicarboxylic acids revealed fully resistant to proteolysis over extended time periods. These results demonstrate that the incorporation of dehydroamino acid into peptides enables control over supramolecular packing, nanofibrillar network architecture, rheology, and cargo release. This report raises the profile of relatively underexplored dehydropeptide-based soft materials as promising high-performance biomaterials for technological and biomedical applications. Proteolysis ; Supramolecular chemistry ; Self-healing hydrogels ; Peptide ; Circular dichroism ; Rheology ; Thioflavin ; Molecular dynamics Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Polydiacetylene-based materials and applications
Authors: B. Sumathi | Vijayalakshmi Vijayalakshmi | V. Sabari | S. Sankar | N. Kanagathara
Source: Asian Journal of Chemistry (article, 2026-04-08)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Crystal Structure and Spectroscopic Characterisation of (E)-N′-(2,4-dimethoxybenzylidene)-4-nitrobenzohydrazide (DMNBH): A Combined Experimental and DFT Investigation of its Electronic and NLO Properties The hydrazone derivative of (E)-N'-(2,4-dimethoxybenzylidene)-4-nitrobenzohydrazide (DMNBH) was synthesised and characterised experimentally by using single-crystal X-ray diffraction, FT-IR and UV-Vis spectroscopy. XRD established the molecular configuration and crystal packing, supported by intermolecular interactions. FT-IR analysis confirmed the formation of the azomethine (C=N) group along with methoxy and nitro functional groups. UV-Vis spectroscopy showed characteristic π→π* and n→π* transitions attributed to the donor–acceptor framework of the molecule. Density functional theory (DFT) calculations at the B3LYP/6-311++G (d,p) level optimised the molecular geometry and simulate vibrational frequencies, showing good agreement with experimental FT-IR results. Hirshfeld surface analysis and energy framework calculations quantified intermolecular interactions within the crystal lattice. Frontier molecular orbital (HOMO–LUMO) and MEP, indicating intramolecular charge transfer between the donor and acceptor unit. Natural bond orbital (NBO) analysis confirmed effective charge delocalisation and the calculated first-order hyperpolarizability demonstrated the molecule’s nonlinear optical (NLO) response. In addition, molecular docking studies were performed to evaluate the biological affinity of DMNBH, revealing favourable binding interactions with the target protein. Hyperpolarizability ; Intramolecular force ; Intermolecular force ; Density functional theory ; Molecular orbital ; Crystal structure ; Natural bond orbital ; Lattice energy ; Molecular geometry ; Hydrogen bond Nonlinear Optical Materials Research ; Crystal structures of chemical compounds ; Crystallography and molecular interactions
Authors: Liudmyla Khrokalo | Uliana Volova | Margaryta Skіba
Source: Biota Human Technology (article, 2026-04-06)
Field: Materials Science — Materials Chemistry

DEVELOPMENT OF SILVER–SNAIL MUCUS NANOSYSTEM AND ITS INCORPORATION INTO A MULTIFUNCTIONAL BURN-HEALING CREAM-GEL In recent years, nanotechnology, nanomaterials have been increasingly integrated into dermatological and cosmetic formulations. Purpose of the work. To develop a silver nanosystem through an eco-friendly one-step reduction of silver nitrate using lyophilized Cornu aspersum mucus as a natural reducing and stabilizing agent, and to incorporate the obtained nanosystem into a multifunctional burn-healing cream-gel. Methodology. The AgNPs–mucus nanosystem was synthesized by mixing aqueous solutions of silver nitrate and mucus reconstituted in water under stirring at 37–40 °C for 1.5 h, followed by incubation at room temperature under natural light for 48 h. The formation of metal nanoparticles was confirmed by the visual color shift and spectroscopically with the detection of SPR peak at 450 nm. Antimicrobial activity was assessed by the agar disk diffusion method against test strains E. coli, B. subtilis, and C. albicans. The obtained nanosystem was incorporated into a cream-gel base formulated with dexpanthenol, allantoin, lidocaine, and vitamin E, and a detailed technological flow scheme for the manufacturing process was developed Scientific novelty. C. aspersum mucus was employed as a dual-function biogenic agent, enabling green synthesis and stabilization of silver nanoparticles, which were further utilized as an active component of a burn-healing cream-gel. The resulting cream-gel combines the antimicrobial, antioxidant, and regenerative effects of snail mucus with the well-known antibacterial activity of nanosilver. Conclusions. The developed AgNPs-mucilage system demonstrated high antimicrobial efficacy, especially against Gram-positive bacteria and pathogenic dredges, and the gel composition has stability and skin-protective properties, making it suitable for the treatment of burns. Mucus ; Silver nanoparticle ; Antimicrobial ; Silver nitrate ; Nanoparticle ; Agar ; Antibacterial activity ; Nanomaterials Nanoparticles: synthesis and applications ; Seaweed-derived Bioactive Compounds ; Advanced Drug Delivery Systems
Authors: Aneesah Khan | Muhammad Anas | Dilawar Hassan | Tauqeer Ahmed Qadri | Rashid Abbas Khan | Bushra Ashiq | Ayesha Sani | Malik M. Maaza
Source: Frontiers in Agronomy (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Functional nanoparticles enhance wheat resilience to nickel toxicity through morpho-physiological, antioxidant, and agronomic modulation Introduction Nickel (Ni) contamination poses a serious threat to crop productivity by inducing oxidative stress and disrupting physiological and metabolic processes. This study explores green nanotechnology as a sustainable strategy for mitigating heavy metal stress to support climate-resilient agriculture (SDG 13). Methods We evaluated the efficacy of Withania coagulans –mediated, green-synthesized silver (Ag), copper oxide (CuO), and CuO-Ag bimetallic nanoparticles (NPs) in alleviating Ni-induced stress in two wheat ( Triticum aestivum L.) cultivars: SKD-1 and Borlaug-16. NPs were applied at 250 ppm via seed priming and foliar spraying. Results NPs treatments significantly improved photosynthetic performance; total chlorophyll reached 36.9 µg/g FW in SKD-1 and 21.1 µg/g FW in Borlaug-16. Antioxidant defense was reinforced, with superoxide dismutase activities up to 37 U/g FW and catalase activities up to 0.8 U/g FW, while malondialdehyde (MDA) content reduced to 1.3 µmol/g FW. Ni translocation was restricted via root sequestration, limiting grain accumulation to 0.2 mg/kg. Agronomic performance improved, with spike lengths of 12.4 cm, biological yields of 2.4 g/plant, and grain yields of 1.0 g/plant. Furthermore, phytochemical enrichment was observed, with total phenolics at 51.4 mg GAE/g DW and total flavonoids at 448.8 mg QE/g DW. Discussion CuO-Ag bimetallic NPs were the most effective in enhancing wheat resilience by limiting Ni translocation and sustaining yield. Future research should prioritize optimizing delivery strategies, elucidating molecular mechanisms of NP-mediated gene expression, and evaluating the scalability of these materials in diverse field-scale environments. Catalase ; Malondialdehyde ; Superoxide dismutase ; Photosynthesis ; Chlorophyll ; Oxidative stress ; Bimetallic strip Nanoparticles: synthesis and applications ; Plant Stress Responses and Tolerance ; Plant Micronutrient Interactions and Effects
Authors: Moch syaiful Anwar | Firman Sihabudin | Arief Rakhman Hakim | Abdul Aziz Arfi | Efendi | Eddy S. Siradj
Source: Research Square (preprint, 2026-01-07)
Field: Materials Science — Metals and Alloys

Nickel Interlayers Boost Bonding and Strength in Hot-Rolled Super Duplex–Carbon Steel Clads Microstructure ; Ultimate tensile strength ; Nickel ; Flexural strength ; Deformation (meteorology) ; Electroplating ; Strain rate ; Elongation ; Elastic modulus Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Electrodeposition and Electroless Coatings
Authors: Evi Suaebah | Ersyzario Edo Yunata | Rizal Arifin | Wafa Maftuhin | N. P. Putri | Fitriana | Munasir
Source: Digest Journal of Nanomaterials and Biostructures (article, 2026-03-10)
Field: Materials Science — Biomaterials

Optimizing Hydroxyapatite Loading in Electrospinning Polyvinyl Pyrrolidone Fibers Toward Biocompatible Scaffolds for Critical-Sized Bone Defects Critical-sized bone defects exceed the body's natural healing capacity and often require scaffold materials to support bone regeneration. Polyvinylpyrrolidone (PVP) is widely used in biomedical applications due to its biocompatibility; however, its osteoconductive performance and mechanical robustness are limited when used alone. To address these limitations, hydroxyapatite (HA) was incorporated into PVP fibers and fabricated into electrospinning scaffolds. PVP/HA composites were prepared at PVP:HA weight ratios of 100:0 (A), 80:20 (B), 60:40 (C), and 40:60 (D), and characterized by scanning electron microscopy (SEM), X-ray diffraction (XRD), porosity testing, and in vitro degradation in simulated body fluid (SBF) over 21 days. Among all compositions, the 40:60 scaffold (Sample D) showed the most favorable structural features, exhibiting the smallest average fiber diameter (326 ± 95 nm), the highest porosity (86.03%), and an increased crystallinity. In SBF, Sample D displayed controlled degradation, with weight loss increasing from 20.55% (day 7) to 61.06% (day 21). Overall, increasing HA loading improved scaffold microstructure and degradation behavior, suggesting that the 40:60 PVP/HA composition offers an optimal balance for electrospinning scaffold design toward bone tissue engineering applications. Electrospinning ; Porosity ; Scaffold ; Scanning electron microscope ; Microstructure ; Polyvinylpyrrolidone ; Fiber ; Degradation (telecommunications) Electrospun Nanofibers in Biomedical Applications ; Bone Tissue Engineering Materials ; biodegradable polymer synthesis and properties
Authors: Abhishek Kumar Srivastava | Hridesh Singh Chauhan | Utkarsh Sharma
Source: International Journal of Pharmacy and Pharmaceutical Research (article, 2026-01-01)
Field: Chemistry — Analytical Chemistry

Contemporary RP-HPLC Strategies for Dual Quantification of Rosuvastatin and Ezetimibe in Combined Dosage Forms: Advances, Challenges, and Future Prospects The increasing global burden of dyslipidemia has intensified the clinical need for efficient lipid-lowering therapies, particularly fixed-dose combinations such as Rosuvastatin and Ezetimibe.Their complementary mechanisms-HMG-CoA reductase inhibition and cholesterol absorption blockade necessitate reliable analytical strategies to ensure accurate quality assessment of combined dosage forms.Reverse-phase high-performance liquid chromatography (RP-HPLC) remains the preferred analytical platform for simultaneous quantification owing to its robustness, selectivity, and compatibility with complex pharmaceutical matrices.This review synthesizes contemporary chromatographic approaches developed for the dual estimation of Rosuvastatin and Ezetimibe, systematically evaluating method parameters including mobile phase composition, stationary phase characteristics, retention behavior, sensitivity profiles, and detection strategies.Particular emphasis is placed on physicochemical and structural factors influencing chromatographic separation, such as pKa, lipophilicity, and chromophoric properties.Advances in analytical quality by design (AQbD), eco-friendly chromatography, core-shell column technologies, and UHPLC innovations are critically discussed to highlight emerging trends that enhance resolution, reduce run time, and improve overall method efficiency.Challenges encountered in simultaneous estimation including co-elution risks, matrix interference, and low-dose analyte detection are examined alongside regulatory expectations under ICH Q2(R2) guidelines.The review concludes with future perspectives on chemometric-assisted optimization, hybrid detection systems, and evolving analytical paradigms for multi-component cardiovascular formulations.Collectively, this work provides a comprehensive scientific foundation for researchers developing next-generation RP-HPLC methods for combination drug analysis. Ezetimibe ; Rosuvastatin ; Quality by Design ; Analyte ; Dyslipidemia ; Drug ; Dosage form Analytical Methods in Pharmaceuticals ; Analytical Chemistry and Chromatography ; Pesticide Residue Analysis and Safety
Authors: Kristián Šalata | Dalibor Preisler | Josef Stráský | Jiří Kozlík | Lukáš Horák | V. Holý
Source: arXiv (Cornell University) (article, 2026-04-07)
Field: Materials Science — Materials Chemistry

The effect of Nb and O on the martensitic transformation in the Ti-Nb-O alloys This study examines the influence of niobium and oxygen on phase stability, crystal structure, and martensitic transformation pathways in Ti-Nb-O alloys. A series of Ti-(8-28)Nb-(0-3)O (at.%) alloys were prepared and solution-treated in the $β$-phase field. Microstructure and crystallography were characterized by X-ray diffraction, electron microscopy, and reciprocal-space mapping. A 2D-XRD orientation simulation approach was applied to distinguish all 12 crystallographically equivalent $α"$ martensitic variants originating from a single prior $β$ grain, enabling detailed diffraction analysis. This method further allowed quantitative evaluation of the atomic shuffle parameter y, describing the $β\rightarrowα"$ transformation. The results demonstrate that Nb primarily governs $α"$ martensite evolution. Increasing Nb stabilizes the $β$ phase and shifts the $α"$ structure toward higher symmetry, as reflected by systematic changes in lattice parameters and increasing shuffle parameter y, indicating suppression of transformation toward the hexagonal $α'$ phase. Oxygen, in contrast, modifies transformation pathways. At lower Nb contents, it suppresses the $ω$ phase formation and promotes $β\rightarrowα"$ transformation, while at higher Nb levels it inhibits long-range martensitic transformation, resulting in retained $β$ or competing $ω$ phase. These effects are attributed to local lattice distortions induced by interstitial oxygen. Diffusionless transformation ; Martensite ; Niobium ; Microstructure ; Crystal structure ; Phase (matter) ; Hexagonal crystal system Titanium Alloys Microstructure and Properties ; Intermetallics and Advanced Alloy Properties ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Lutfun Nahar | Satyajit D. Sarker
Source: Frontiers in Nutrition (article, 2026-03-18)
Field: Materials Science — Biomaterials

Active bio-packaging with PHBHHx-ZnO bionanocomposites: advancing food safety and shelf-life Food loss and waste remain major global challenges. Perishables like fish, fruits, and vegetables show the highest post-harvest losses. Conventional petroleum-based packaging offers limited preservation while adding long-term pollution, and recent assessments indicate that more than one billion tons of food were wasted in 2022, reinforcing the need for improved preservation strategies. Poly(3-hydroxybutyrate-co-3-hydroxyhexanoate) (PHBHHx) films reinforced with ZnO nanoparticles provide flexibility, biodegradability, and reliable processing. ZnO increases mechanical stiffness and thermal stability, strengthens oxygen-barrier and antimicrobial functions, and delivers strong UV shielding. These combined properties define the active-preservation behavior of PHBHHx-ZnO films and support their relevance for chilled food systems. ZnO acts as a nucleating agent, with PHBHHx-ZnO films typically showing crystallinity in the 53-56% range without loss of flexibility. Studies with ZnO-enabled active films extend refrigerated shelf life. Storage periods of 6-8 days rise to 12-16 days in seafood models, with similar improvements for meat and dairy products. These gains arise from nanoparticle-polymer interactions that increase crystallinity, restrict polymer mobility, and stabilize film microstructures. PHBHHx-ZnO bionanocomposites offer a promising route toward safe, active, and sustainable packaging systems. This review outlines further directions, including migration-compliant ZnO placement, lower-impact ZnO preparation routes, and multifunctional designs aligned with more circular-economy goals. Food packaging ; Active packaging ; Crystallinity ; Shelf life ; Food preservation ; Consumer safety ; Food waste ; Food systems biodegradable polymer synthesis and properties ; Nanocomposite Films for Food Packaging ; Polymer composites and self-healing
Authors: Masaki Tozuka | T. Kitahara | Sou Yasuhara | Takuya Hoshina
Source: Journal of the Ceramic Society of Japan (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Ferroelectric Properties and Structural Characteristics of Mn and Zr Co-Substituted ZnO Thin Films Wurtzite-type ferroelectrics have garnered significant attention as next-generation memory materials due to their high remanent polarization and excellent scalability.However, reported ZnO-based ferroelectrics exhibit high coercive fields close to their dielectric breakdown voltage, resulting in poor insulation reliability.In this study, we investigated the effects of Mn and Zr co-substitution into Zn sites to identify new dopants capable of inducing observable ferroelectricity in ZnO.Thin films with compositions of Zn 1-x (Mn, Zr) x O (x = 0-0.20)were fabricated using pulsed laser deposition.X-ray diffraction analysis confirmed that both the c-axis length and the c/a ratio increased with the substitution concentration.Furthermore, polarization-electric field measurements successfully revealed distinct ferroelectric hysteresis loops for the compositions at x = 0.10 and x = 0.15.Although conventional ZnO-based ferroelectrics were reported to show the ferroelectricity by decrease of the c/a ratio, Zr and Mn co-substitution was revealed to induce ferroelectricity with an increase of the c/a ratio. Thin film ; Ferroelectricity ; Piezoelectricity ; X-ray crystallography ; Microstructure ; Crystal structure ZnO doping and properties ; Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials