jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Sergiy Lavrenko | О. О. Горач | Nataliia Lavrenko
Source: Technologies (article, 2025-12-11)
Field: Materials Science — Polymers and Plastics

Research on the Adhesive Properties of Flax Fiber in the Production of Composite Materials The article presents the results of theoretical and experimental research into the adhesive properties of flax fiber and their impact on the scientific development of composite material production. The research established that combining natural fibers with a polymer material or matrix increases the complexity of the composite forming process and causes problems in the physicochemical processes of matrix–filler interaction. This is explained by the low wettability of flax bast (13.0–14.5 g). It was found that the presence of cutins on oil flax fibers determines their high degree of hydrophobicity. To improve the adhesive properties of the bast, it was chemically treated to remove cellulose companions and cutins, high-molecular-weight compounds. The bast was chemically treated using the oxidative method. After chemical treatment, a fiber enriched with cellulose and freed from waxy substances was obtained. Thus, the cellulose content increased from 47.67–53.33% to 90.01–97.68%, and the waxy substances were almost completely removed. Their content in the bast was 18.13–18.57%, but after chemical treatment, it decreased to 0.01–0.04%. After chemical treatment, the wettability of the fiber increased to the required levels −104.94–122.78 g, indicating that the adhesive properties were significantly improved. The results of studies on physical and mechanical indicators demonstrate the high quality of the obtained composites. In terms of fluidity, all samples were superior to the control sample reinforced with cotton fiber. The theoretical and experimental research enabled the collection of experimental samples of composite materials. Bast fibre ; Adhesive ; Cellulose ; Composite number ; Fiber ; Natural fiber Natural Fiber Reinforced Composites ; Engineering and Agricultural Innovations ; Material Properties and Applications
Authors: Ana Jano | Adrián Fuente-Ballesteros | M. Martín | Ana M. Ares | José Bernal
Source: Analytica Chimica Acta (review, 2025-11-28)
Field: Chemistry — Spectroscopy

MALDI mass spectrometry and imaging for lipid analysis in food matrices: A review of analytical principles and perspectives Mass spectrometry ; Quantitative analysis (chemistry) ; Mass spectrometry imaging ; Qualitative analysis ; Food products Mass Spectrometry Techniques and Applications ; Metabolomics and Mass Spectrometry Studies ; Advanced Chemical Sensor Technologies
Authors: Kensaku Matsunami | Pablo Salvador Zuriaga | Luz Nadiezda Naranjo Gómez | Gaia Sofia Comoli | Isar Charmchi | Ashish Kumar
Source: Process Safety and Environmental Protection (review, 2025-04-18)
Field: Materials Science — Materials Chemistry

Mechanistic modelling in pharmaceutical product and process development: A review of distributed and discrete approaches Pharmaceutical product and process development is transitioning from traditional heuristics-based approaches to a Quality-by-Design (QbD) methodology, emphasising systematic process design and understanding of critical parameters. While Design of Experiments (DoE) is key for identifying critical process parameters, it has limitations in scalability and potential over-fitting. Detailed mechanistic or first-principles modelling, using distributed or discrete approaches, offers a promising tool for understanding complex, heterogeneous systems. This paper reviews the roles, opportunities, and challenges of detailed mechanistic modelling in pharmaceutical product and process development. The role of mechanistic models is first discussed from strategic, business, and regulatory perspectives. The workflow of mechanistic modelling is then described, consisting of model selection, calibration, validation, and maintenance. Case studies of key unit operation developments, such as wet granulation and fluidised bed system, are reviewed, highlighting process characteristics, model requirements, and application challenges. Proper model development and experimental design are essential to avoid pitfalls, such as limited applicability or excessive data requirements. Despite rising interest in machine-learning approaches, mechanistic modelling aligns well with data-driven methods, offering high-resolution process understanding and enabling optimal development with fewer experiments. This approach surpasses conventional trial-and-error methods, providing deeper insights and innovative solutions for pharmaceutical processes. • Mechanistic models bring strategic, business, and regulatory values. • Mechanistic models have wide applicability for product and process development. • Appropriate model selection, calibration, and validation are relevant. • Hybrid modelling can enhance the value of mechanistic models. Process (computing) ; Biochemical engineering ; Product (mathematics) ; Computer science ; New product development ; Process development ; Process engineering ; Engineering ; Risk analysis (engineering) ; Systems engineering ; Management science ; Manufacturing engineering ; Business ; Mathematics Crystallization and Solubility Studies ; Injection Molding Process and Properties ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Masahiro Goto | Michiko Sasaki | Taku Moronaga | Toru Hara | Yibin Xu
Source: Scientific Reports (article, 2025-07-26)
Field: Materials Science — Materials Chemistry

Room-temperature FeSi2-doped Cu2Se thermoelectric films with enhanced figure of merit Thermoelectric (TE) materials offer a promising pathway toward achieving carbon neutrality by converting waste heat into electricity. The enhancement of their figure-of-merit (zT) depends on optimizing the composition of materials and nanostructures, reducing the thermal conductivity, and increasing the power factor. Cu<sub>2</sub>Se, a superionic material, achieves a zT of 0.4 at 300 K by facilitating Cu ion movement within its face-centered cubic lattice, effectively suppressing thermal conductivity. Herein, we present a novel TE material developed by doping Cu<sub>x</sub>Se crystals of different compositions with FeSi<sub>2</sub>. We report a remarkable zT of 0.69 at 298 K for Cu<sub>2</sub>Se-based materials and reveal the presence of the CuO and Cu<sub>2</sub>O tiny crystals on the material surface, uniform dispersion of Si within the film, and formation of distinctive amorphous FeO. Our strategy holds great potential for notably advancing waste heat recovery in sustainable TE materials. Figure of merit ; Doping ; Thermoelectric effect ; Materials science ; Optoelectronics ; Engineering physics ; Physics ; Thermodynamics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Heusler alloys: electronic and magnetic properties
Authors: Julian M. Allwood | Omer Music | Evripides G. Loukaides | Markus Bambach�
Source: CIRP Annals (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Cut the scrap: Making more use of less metal Action to cut emissions is likely to reduce production of the bulk metals. However, up to 80 % of steel and 90 % of aluminium made today are wasted in three forms of scrap: manufacturing scrap cut off in the supply chain, specification scrap from over-design and property scrap in which materials are under exploited. Innovations in product design and forming technology can reduce this scrap, but only if delivered in high-throughput processes, to overcome trade-offs with the economies of scale. The priority for innovation is to adapt tooling and controls in existing forming processes, not to attempt to replace them. Scrap ; Metallurgy ; Metal ; Process engineering ; Materials science ; Engineering ; Computer science Material Selection and Properties ; Recycling and Waste Management Techniques ; Marine and Offshore Engineering Studies
Authors: Chandana B. Shivakumar | Nithya Rani Raju | Pruthvi G. Ramu | Prashant M. Vishwanath | Ekaterina Silina | Victor Stupin | Raghu Ram Achar
Source: Pharmaceutics (article, 2025-07-23)
Field: Materials Science — Biomaterials

Synthesis, Characterization, and Enzyme Conjugation of Polycaprolactone Nanofibers for Tissue Engineering <b>Background/Objectives</b>: A nanostructured membrane of polycaprolactone (a synthetic polymer) was synthesized using an electrospinning technique aiming to enhance its hydrophilicity and rate of degradation by surface modification via aminolysis. Since polycaprolactone nanofibrous films are naturally hydrophobic and with slow degradation, which restricts their use in biological systems, amino groups were added to the fiber surface using the aminolysis technique, greatly increasing the wettability of the membranes. <b>Methods</b>: Polycaprolactone nanofibrous membranes were synthesized via the electrospinning technique and surface modification by aminolysis. Trypsin, pepsin, and pancreatin were conjugated onto the aminolyzed PNF surface to further strengthen biocompatibility by enhancing the hydrophilicity, porosity, and biodegradation rate. SEM, FTIR, EDX, and liquid displacement method were performed to investigate proteolytic efficiency and morphological and physical characteristics such as hydrophilicity, porosity, and degradation rates. <b>Results</b>: Enzyme activity tests, which showed a zone of clearance, validated the successful enzyme conjugation and stability over a wide range of pH and temperatures. Scanning electron microscopy (SEM) confirms the smooth morphology of nanofibers with diameters ranging from 150 to 950 nm. Fourier transform infrared spectroscopy (FTIR) revealed the presence of O-H, C-O, C=O, C-N, C-H, and O-H functional groups. Energy-dispersive X-ray (EDX) elemental analysis indicates the presence of carbon, oxygen, and nitrogen atoms owing to the presence of peptide and amide bonds. The liquid displacement technique and contact angle proved that Pepsin-PNFs possess notably increased porosity (88.50% ± 0.31%) and hydrophilicity (57.6° ± 2.3 (L), 57.9° ± 2.5 (R)), respectively. Pancreatin-PNFs demonstrated enhanced enzyme activity and degradation rate on day 28 (34.61%). <b>Conclusions</b>: These enzyme-conjugated PNFs thus show improvements in physicochemical properties, making them ideal candidates for various biomedical applications. Future studies must aim for optimization of enzyme conjugation and in vitro and in vivo performance to investigate the versatility of these scaffolds. Aminolysis ; Polycaprolactone ; Contact angle ; Electrospinning ; Fourier transform infrared spectroscopy ; Chemical engineering ; Materials science ; Surface modification ; Biocompatibility ; Nanofiber ; Membrane ; Polymer chemistry ; Polymer ; Chemistry ; Organic chemistry ; Nanotechnology ; Composite material ; Catalysis Electrospun Nanofibers in Biomedical Applications ; Graphene and Nanomaterials Applications ; Bone Tissue Engineering Materials
Authors: Joo Ho Lee | Ki Hyun Kim | Suho Ryu | Jason Kim | Kiwon Jung | Ki Sung Kang | Tokutaro Yamaguchi
Source: Pharmaceutics (article, 2025-07-18)
Field: Materials Science — Materials Chemistry

Comprehensive Investigation of Polymorphic Stability and Phase Transformation Kinetics in Tegoprazan <b>Background/Objectives:</b> Tegoprazan (TPZ) is a potassium-competitive acid blocker (P-CAB) used to treat conditions such as gastroesophageal reflux disease, peptic ulcer, and <i>Helicobacter pylori</i> infection. It exists in three solid forms: amorphous, Polymorph A, and Polymorph B. This study investigates the molecular basis of polymorph selection, focusing on conformational bias and solvent-mediated phase transformations (SMPTs). <b>Methods:</b> The conformational energy landscapes of two TPZ tautomers were constructed using relaxed torsion scans with the OPLS4 force field and validated by nuclear Overhauser effect (NOE)-based nuclear magnetic resonance (NMR). Hydrogen-bonded dimers were analyzed using DFT-D. Powder X-ray diffraction (PXRD), differential scanning calorimetry (DSC), solubility, and slurry tests were conducted using methanol, acetone, and water. Kinetic profiles were modeled with the Kolmogorov-Johnson-Mehl-Avrami (KJMA) equation. <b>Results:</b> Polymorph A was thermodynamically stable across all analyses. Both amorphous TPZ and Polymorph B converted to A in a solvent-dependent manner. Methanol induced direct A formation, while acetone showed a B → A transition. Crystallization was guided by solution conformers and hydrogen bonding. <b>Conclusions:</b> TPZ polymorph selection is governed by solution-phase conformational preferences, tautomerism, and solvent-mediated hydrogen bonding. DFT-D and NMR analyses showed that protic solvents favor the direct crystallization of stable Polymorph A, while aprotic solvents promote the transient formation of metastable Polymorph B. Elevated temperatures and humidity accelerate polymorphic transitions. This crystal structure prediction (CSP)-independent strategy offers a practical framework for rational polymorph control and the mitigation of disappearing polymorph risks in tautomeric drugs. Tautomer ; Chemistry ; Crystallization ; Differential scanning calorimetry ; Powder diffraction ; Hydrogen bond ; Solubility ; Crystallography ; Physical chemistry ; Thermodynamics ; Molecule ; Organic chemistry Crystallization and Solubility Studies ; Crystallography and molecular interactions ; X-ray Diffraction in Crystallography
Authors: Amin Esfandiarpour | Damian Kalita | Zbigniew Koziol | Mikko J. Alava
Source: arXiv (Cornell University) (preprint, 2025-01-05)
Field: Materials Science — Materials Chemistry

Comparative study on radiation resistance of WTaCrV high-entropy alloy and tungsten in helium-containing conditions W and W-based high-entropy alloys (HEAs) are promising candidates for plasma-facing materials in fusion reactors. While irradiation studies on W have revealed a tendency for helium (He) bubble formation and radiation-induced defects, investigations of WTaCrV HEA have demonstrated superior radiation resistance, whether under He+ irradiation or heavy ion irradiation. To assess material performance under conditions relevant to fusion reactors - characterized by fast neutrons and gas production from transmutation reactions - complex irradiation environments need to be modeled. Using molecular dynamics simulations, we examined defect evolution in W and equimolar WTaCrV HEA with and without preexisting He atoms under cascade overlap conditions up to 0.2 dpa at 300 K. In W, dislocation loops and large interstitial clusters formed readily, with increasing He content leading to higher dislocation densities and the formation of polygonal interstitial networks. In contrast, the WTaCrV alloy exhibited strong resistance to the formation of dislocation loops and large interstitial clusters but was more susceptible to the formation of bubbles at higher He concentrations. Bubble growth was driven by helium trapping at vacancy sites and the coalescence of smaller bubbles. Larger bubbles remained stable against cascade overlap, limiting further growth by coalescence. Tungsten ; Alloy ; Helium ; High entropy alloys ; Materials science ; Metallurgy ; Physics ; Atomic physics Nuclear Materials and Properties ; High-Temperature Coating Behaviors ; High Entropy Alloys Studies
Authors: Xiaofang Yang | Huilian Xu | Wenrui Li | Xianchao Chang | Xiaohan Jiang | Xiaoyong Liu | Mengmeng Kong
Source: Current Issues in Molecular Biology (article, 2025-12-08)
Field: Materials Science — Materials Chemistry

Effects of Nanomaterials on Crops It is essential to review the outcome of nanomaterials on crop growth and development, as well as their underlying applications and risks in agriculture. The agricultural department need to seek a more efficient and sustainable production approach with the global population growth and increasing resource pressure. A number of results have demonstrated that nanomaterials have significant advantages in the enhancement of crop stress resistance, promoting growth and yields due to their unique physical and chemical properties. The paper summarizes the impact of nanomaterials on seed germination, vegetative, and reproductive growth by analyzing existing research. It discusses how nanomaterials improve crop adaptability by regulating the antioxidant system, enhancing photosynthesis, and optimizing nutrient absorption. In addition, the review highlights the potential risks associated with nanomaterials in soil ecosystems, food chain transmission, and human health, including possible negative impacts on soil organisms, microbial communities, and food safety. Finally, this review emphasizes the need for the enhancement of long-term ecological security assessments and the development of intelligent delivery systems in future research, which can ensure the safe and efficient application of nano-agricultural technologies. Adaptability ; Food security ; Population ; Agriculture ; Resource (disambiguation) ; Population growth ; Sustainability ; Crop production ; Plant growth Nanoparticles: synthesis and applications ; Polymer-Based Agricultural Enhancements ; Plant Growth Enhancement Techniques
Authors: Jieping Ding | Ling’en Liu | Ni Na Wang | Yixu Zhang | Liang Tang | Junxia Lü | Yuefei Zhang | Ze Zhang
Source: Materials (article, 2025-12-19)
Field: Materials Science — Surfaces, Coatings and Films

Snake Scanning for SEM: Quantification and Correction of Its Inherent Misalignment Distortion Using an External Scan Controller Distortions in scanning electron microscope (SEM) images compromise characterization accuracy and restrict reliable quantitative analysis. Quantifying and correcting these distortions remains challenging due to the complexity of their inherent sources, such as scanning coil hysteresis and electronic circuit response delays. To address this, we independently developed a scanning controller and software system that enables customizable scanning strategies and is crucial for capturing unprocessed raw data. We utilized the characteristic row misalignment of snake scanning to split images into sub-images, measure offsets using the ORB algorithm, and apply pixel compensation. Experimental validation shows that corrected images exhibit reduced distortion artifacts, with structural similarity comparable to raster scanning results and improved reference-free quality metrics. The distortion magnitude is independent of magnification, primarily governed by dwell time, and stabilizes at a minimum level when the dwell time reaches a critical threshold. This work clarifies the relationship between scanning parameters and distortion behavior, guiding the optimization of SEM scanning strategies. Furthermore, it offers a potential scalable framework for distortion correction in related microscopy techniques. Many of these techniques also face distortion issues from hardware hysteresis or circuit delays, similar to SEM. Distortion (music) ; Raster scan ; Scanning probe microscopy ; Dwell time ; Scanning electron microscope ; Pixel ; Raster graphics ; Filter (signal processing) Electron and X-Ray Spectroscopy Techniques ; Advanced Electron Microscopy Techniques and Applications ; Integrated Circuits and Semiconductor Failure Analysis
Authors: Hongmei Wu | Xianrui Wang | Fangliang He | Xian‐Long Cheng | Wenguang Jing | Feng Wei | Tian Yin
Source: Analytical Science Advances (article, 2025-08-25)
Field: Chemistry — Spectroscopy

Comprehensive Analysis of Bile‐derived Medicinal Materials Based on Ultra‐High‐Performance Liquid Chromatography Coupled With Charged Aerosol Detection and Chemometrics The medicinal use of bile-derived materials dates back thousands of years. However, due to their complex origins and morphological similarities, adulteration of expensive bile types with cheaper alternatives remains prevalent in the market, significantly compromising quality control and regulatory oversight. To address this critical issue, this study employed ultra-high-performance liquid chromatography coupled with charged aerosol detection (UHPLC-CAD) technology combined with chemometric approaches, including chromatographic fingerprint similarity analysis, hierarchical cluster analysis, principal component analysis, and orthogonal partial least squares-discriminant analysis to systematically analyze 10 bile-derived medicinal materials: biotransformed bear bile powder, bear bile powder, pig bile powder, ox bile powder, sheep bile powder, chicken bile powder, duck bile powder, goose bile powder, rabbit bile powder, and snake bile powder. Chromatographic fingerprint similarity analysis revealed significant differences among the medicinal materials from different sources. Hierarchical cluster analysis and principal component analysis successfully achieved accurate classification of the 10 types of bile-derived medicinal materials, while orthogonal partial least squares-discriminant analysis identified nine characteristic differential components with variable importance in projection >1: taurocholic acid, taurochenodeoxycholic acid, glycodeoxycholic acid, tauroursodeoxycholic acid, glycocholic acid, taurodeoxycholic acid, glycohyodeoxycholic acid, glycochenodeoxycholic acid, and chenodeoxycholic acid. This study established a UHPLC-CAD method capable of simultaneously separating 17 bile acids, combined with multidimensional chemometric approaches, to conduct a comprehensive analysis of 10 bile-derived medicinal materials. The research successfully identified characteristic compounds for each bile powder type, providing a reliable methodology for both the identification and quality control of bile-derived medicinal materials. Glycocholic acid ; Bile acid ; Chromatography ; Chemometrics ; Partial least squares regression ; Tauroursodeoxycholic acid ; Taurocholic acid ; Cholic acid ; Chemistry ; Computer science ; Biochemistry Analytical Chemistry and Chromatography ; Drug Transport and Resistance Mechanisms ; Chromatography in Natural Products
Authors: Joaquim Sousa | Thiago Mota Soares | Jonathan Muñoz Tabora | Hugo Gonçalves Lott
Source: Energies (article, 2025-05-17)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Design of a Controller for Supercapacitor’s Bidirectional High-Gain Interleaved Converter This study focuses on the mathematical modeling, control design, and analysis of an interleaved bidirectional high-voltage-gain DC-DC converter for energy management in supercapacitors. The state of the art is reviewed, with an emphasis on research related to DC-DC converters and energy storage systems. The characteristics and modeling of the supercapacitors are thoroughly analyzed. The converter’s operation in both buck and boost modes is described, detailing its operating stages, design parameters, and component sizing. The modeling accounts for the dynamics of the converter in both operational modes. PI controllers and compensation techniques were implemented to ensure the desired performance and meet the design criteria. Simulations were conducted using PSIM software, version 2023.1, with a power flow of 1 kW, a 48 V DC bus (buck mode), and a 162 V supercapacitor module (boost mode), operating at 500 kHz. The performance of the controllers was evaluated during both the charging and discharging processes of the supercapacitor, analyzing the dynamic response and behavior in the continuous mode, even in the presence of system disturbances. Supercapacitor ; Converters ; Sizing ; Controller (irrigation) ; Compensation (psychology) ; Power (physics) ; Energy storage ; Electronic engineering ; Buck converter ; Computer science ; Voltage ; Electrical engineering ; Engineering ; Capacitance Supercapacitor Materials and Fabrication ; Electric and Hybrid Vehicle Technologies ; Advanced Battery Technologies Research