jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hamed Pourkheirollah | Remuel Isaac M. Vitto | Dāvis Kalniņš | Aleksandrs Voļperts | Steffen Thrane Vindt | Līga Grīnberga | Anatolijs Šarakovskis | Gints Kučinskis | Jari Keskinen | Matti Mäntysalo
Source:  (preprint, 2025-07-16)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-Performance Printed Supercapacitors Based on NaOH-Activated Wood-Derived Carbon: Optimized Porosity and Long-Term Stability in Aqueous Electrolytes To develop high-performance, sustainable supercapacitors (SCs), electrode materials with optimal porosity and electrolyte compatibility are essential. This work presents printed SCs using activated wood carbon (AWC), derived from alder wood and chemically activated with NaOH at various alkali-to-carbon ratios (2:1, 3:1, 4:1) and temperatures (600–700°C). Raman and XRD analyses confirm an amorphous carbon structure with randomly oriented reduced graphene oxide (rGO) domains. Broad diffraction peaks (~21.35° and 43°) and D/G bands (~1350 and ~1585 cm⁻¹) indicate a mix of disordered and graphitic carbon. SEM images reveal graphene-like sheets, supporting a layered morphology and enhanced conductivity. Sorptometry analysis shows that AWC 3-600 (3:1 ratio, 600°C) achieves an excellent balance of large surface area (2393 m²/g) and microporosity (85.4%), resulting in high specific capacitances: ~307 F/g with NaCl and 291 F/g with KxHyPO₄, outperforming benchmark YP-80F by 145% and 110%, respectively. It retains 95% capacitance after 10,000 cycles in printed SCs. The narrow pore distribution (micropore width/average pore diameter ratio of 72.8%) optimizes charge storage and ion transport. KxHyPO₄ performs better with mesoporous AWC (e.g., AWC 4-700), while NaCl suits microporous AWCs. This work highlights biomass-derived AWC as a scalable, eco-friendly energy storage material. Supercapacitor ; Porosity ; Electrolyte ; Aqueous solution ; Activated carbon ; Materials science ; Chemical engineering ; Carbon fibers ; Composite material ; Chemistry ; Electrochemistry ; Composite number ; Organic chemistry ; Electrode ; Engineering Supercapacitor Materials and Fabrication ; Catalysis for Biomass Conversion ; Nanomaterials for catalytic reactions
Authors: Xun Chen | Yuan Yuan | Xin Zhou | Tao Chen | Ai Tao Tang | Xianhua Chen | Jun Tan | Nele Moelans | Jürgen Eckert | Fusheng Pan
Source: Journal of Magnesium and Alloys (article, 2025-12-13)
Field: Materials Science — Biomaterials

Harnessing the power of α-Mg: Unveiling the matrix phase’s role in Mg alloys from structure to function Mg alloys have garnered significant attention in advanced engineering applications due to their exceptional combination of specific strength and lightweight properties. The α-Mg solid solution, which constitutes the core component of Mg alloys, directly governs the alloy’s thermodynamic behavior, kinetic response, and overall performance. This paper systematically reviews the effects of the α-Mg matrix phase on mechanical properties (e.g., when the average grain size of pure Mg is refined from 59.7 µm to 1.57 µm, the alloy’s yield strength increases by 122 MPa), corrosion resistance (e.g., adding 0.5% Gd and 0.5% Sc to pure Mg reduces the alloy’s weight loss rate from 208.71 mm/year to 0.29 mm/year), damping properties, electromagnetic shielding properties, and flame retardancy, and reveals the microscopic interaction mechanisms between the matrix phase, solute atoms, crystal defects, and second phases. Furthermore, this paper critically analyzes the key role of the matrix phase in emerging fields such as bio-Mg alloys (e.g., controlled degradation rate design), Mg-air batteries (e.g., anode efficiency optimization), and Mg-based hydrogen storage materials (e.g., enhancement of hydrogen absorption/desorption kinetics). Finally, this paper explores the significant potential of data-driven methods in the design and development of next-generation high-performance Mg alloys. Power (physics) ; Matrix (chemical analysis) ; Function (biology) ; Microstructure Magnesium Alloys: Properties and Applications ; Metallurgical and Alloy Processes ; Heusler alloys: electronic and magnetic properties
Authors: Dmitriy E. Burmistrov | Ilya V. Baimler | Fatikh M. Yanbaev | Maxim E. Astashev | В. А. Козлов | Dmitriy A. Serov | Aleksandr V Simakin | Sergey V. Gudkov
Source: Inorganics (article, 2025-11-01)
Field: Chemistry — Organic Chemistry

Methacrylic Photopolymerizable Resin Incorporating Selenium Nanoparticles as a Basis for Additive Manufacturing of Functional Materials with Unique Biological Properties Despite the widespread use of photopolymerizable methacrylate resins in additive manufacturing, their potential for creating functional biomedical materials remains untapped. Standard resins, while possessing good technological properties, are typically biologically inert and unable to combat such a critical problem as bacterial colonization. In this work, we propose incorporating selenium nanoparticles (Se NPs) into a photopolymerizable resin based on methacrylate monomers to obtain functional composite materials in the MSLA printing process. Composite material samples made from modified resins showed no structural surface defects and were characterized by a non-uniform distribution of NPs in volume and demonstrated a higher degree of monomer conversion. The materials demonstrated significant antioxidant activity, removing OH-radicals and H2O2 and reducing the level of biomarkers of oxidative damage (8-oxoguanine in DNA and long-lived reactive protein species). A dose-dependent bacteriostatic effect was observed in E. coli cell cultures against a background of high cytocompatibility with human cell cultures. The developed photopolymerizable resins modified with Se NPs allow obtaining products that combine the properties of a bacteriostatic agent with antioxidant properties and high biocompatibility, which is of considerable interest in terms of materials for biomedical applications. Methacrylate ; Inert ; Monomer ; Nanoparticle ; Methacrylic acid ; Selenium ; Polymer ; Photopolymer Photopolymerization techniques and applications ; Additive Manufacturing and 3D Printing Technologies ; Polydiacetylene-based materials and applications
Authors: Oana Vasilica Grosu | Dan Laurențiu Milici | Mihaela Pavăl
Source: Preprints.org (preprint, 2025-02-13)
Field: Materials Science — Materials Chemistry

The Development of a Nitinol Angular Actuator Shape memory alloys are the key to sustainable technology and future industries. One of the most highlighted alloys around these times is Nitinol. It has special properties to work in extreme conditions and it can be specially projected for specific tasks. The Nickel-Titanium alloy is tested by NASA to build a new type of wheel to be used for future rovers which will be send to Mars. Other recently known devices to be built using this material are stents, root canal files, arches, bone implants used in medicine, aerospace gas turbines engines, thermal bimorph od dynamic actuators used in engineering, innovative SC brace or seismic retrofit applications in seismology and the list can continue. The purpose of this paper is to introduce the ungular actuator that has as a main component a Nitinol spring. In the theoretical part we identified the newest solutions in the sphere of Nitinol devices and presented them though the perspective of bibliometric maps obtained with the software VOSviewer. We focused on articles which analyze and improve the NiTi alloy in order to create a wider applicability range for it, studies over the already existing devices, testing models, novel applications and devices which utilize it and papers identifying new applications for actual NiTi devices/ equipment. Conclusions on the subject are that the industry is more and more interested in the shape memory materials and are open to investing in the research of the Nitinol. The presented device was physically developed and tested at the University Ștefan cel Mare of Suceava. Some results on the testing of the device are presented and discussed in this paper. Actuator ; Shape-memory alloy ; Mechanical engineering ; Computer science ; Aerospace ; Nickel titanium ; Software ; Engineering ; Aerospace engineering Shape Memory Alloy Transformations
Authors: G. Saravanan | Parasuraman Pavadai | Stalin Arulsamy | Natarajan Kiruthiga | Krishnan Suresh Kumar | S. Dhinesh Kumar | A. Abarnadevika | A. Rajasekaran
Source: The Open Medicinal Chemistry Journal (article, 2025-04-09)
Field: Chemistry — Organic Chemistry

Fusion of Morpholine and Schiff Base on Novel Benzimidazole Scaffold as Anti-microbial Agents: A Computational Approach and In-vitro Evaluation Background Benzimidazole is a well-known bioactive heterocyclic compound with diverse pharmacological properties. In this study, the fusion of morpholine and Schiff base motifs with benzimidazole has been explored to enhance their antimicrobial activity against bacterial and fungal pathogens. Computational methods complement the experimental findings by providing insights into binding interactions and drug-likeness properties. Aims and Objective The study aimed to synthesize novel benzimidazole derivatives fused with morpholine and Schiff basesand evaluate their antimicrobial efficacy and drug-likeness properties through experimental assays and computational modeling. Methods The titled compounds were synthesized following a multi-step chemical process and characterized by using various spectroscopic techniques. The antimicrobial activity of synthesized motifs was assessed against bacterial and fungal strains using in-vitro assays. Computational docking was performed to evaluate binding affinities with target enzymes, also pharmacokinetic and physicochemical properties were analyzed to determine drug-likeness properties. Results Synthesized derivatives demonstrated significant antimicrobial activity, particularly compounds 3b and 3e , which showed potent inhibition of bacterial and fungal pathogens. Computational studies confirmed favorable binding interactions and drug-likeness profiles, correlating well with in-vitro findings. Conclusion The study highlights the potential of benzimidazole derivatives fused with morpholine and Schiff bases as promising antimicrobial agents. These findings pave the way for further exploration of their therapeutic applications, particularly in combating antimicrobial resistance. Morpholine ; Benzimidazole ; Scaffold ; In vitro ; Chemistry ; Schiff base ; Combinatorial chemistry ; Biochemistry ; Computer science ; Stereochemistry ; Organic chemistry ; Database Synthesis and biological activity ; Computational Drug Discovery Methods ; Click Chemistry and Applications
Authors: Daniel Scheiber | Andrea Bachmaier
Source: Advanced Engineering Materials (article, 2025-12-19)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recent Advancements in Bulk Processing of Rare‐Earth‐Free Hard Magnetic Materials and Related Multiscale Simulations The research on rare‐earth‐free magnetic materials has increased significantly in recent years, driven by supply chain issues, environmental and social concerns, and the growing demand for permanent magnets for green energy technologies. Current research efforts are focused on developing feasible processing methods to produce these alternative magnetic materials on a large scale. This review examines the latest advances in bulk processing methods for rare‐earth‐free magnetic materials, highlighting the key materials (α‐MnBi, τ‐MnAl, L1 0 ‐FeNi, α″‐Fe 16 N 2 , FeTa, Fe 2 P), processing techniques, advanced multiscale simulations and associated challenges. Magnet ; Materials processing ; Magnetic field ; Key (lock) ; Energy (signal processing) ; Magnetic nanoparticles Magnetic Properties of Alloys ; Metallic Glasses and Amorphous Alloys ; Magnetic Properties and Applications
Authors: Amthal Al‐Gailani | M. Hasan Shariq | Ghufran Zidane | Martin J. Taylor
Source: Research Square (preprint, 2025-09-10)
Field: Materials Science — Biomaterials

PredScale: A User-Friendly Software for Predicting Mineral Saturation States in Aqueous Systems Saturation (graph theory) ; Aqueous solution ; Scaling ; Brine ; Water saturation ; Mass fraction Calcium Carbonate Crystallization and Inhibition ; Chemical and Physical Properties in Aqueous Solutions ; CO2 Sequestration and Geologic Interactions
Authors: Pratibha Mittal | Manisha Patni | Raakhi Gupta
Source: Mapana Journal of Sciences (article, 2025-09-29)
Field: Chemistry — Physical and Theoretical Chemistry

Spectrophotometric Investigations of Charge Transfer Complexes formed between imidazoles and DMAD Four novel charge transfer (CT) complexes were synthesized between imidazole-based donors and dimethyl acetylenedicarboxylate (DMAD) as the electron acceptor at room temperature in dichloromethane and acetone. CT complex formation was confirmed by characteristic n → π* and π → π* electronic transitions in UV-Vis spectra. Stoichiometric analysis using Job's method revealed 1:1 and 2:1 donor–acceptor ratios for imidazole and N-methylimidazole, respectively. Among the synthesized complexes, those containing N-methylimidazole displayed higher stability constants, negative Gibbs free energy changes (ΔG⁰), and molar extinction coefficients (ε), reflecting spontaneous as well as stable complexation. Additionally, the lowest CT transition energies (ECT) in dichloromethane confirmed stronger donor–acceptor interactions in the less polar solvent. DFT calculations at the B3LYP/6-31+G(d) level were carried out to further validate donor strength. N-methylimidazole exhibited the greater HOMO energy, low HOMO–LUMO energy gap (ΔE) and the most favourable global reactivity descriptors—chemical softness and chemical potential—affirming its better electron-donating ability compared to imidazole. Dichloromethane ; Gibbs free energy ; Reactivity (psychology) ; Stoichiometry ; Imidazole ; Electron donor ; Acceptor ; Tetracyanoethylene Photochemistry and Electron Transfer Studies ; Nonlinear Optical Materials Research ; Organic Light-Emitting Diodes Research
Authors: Mohammed Jasim Aljumaili | Hiba A. Abdalwahhab | Hyman Jafar Meerza | Mohammed Ali Abdulrehman | Ahmed Subhi Abbas | Dar Ali Yousif
Source: Instrumentation Mesure Métrologie (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

Predictive Corrosion Degradation Modelling of Oil Country Tubular Goods Using Physics-Informed Machine Learning and Digital Twin Technologies This study provides a comprehensive research methodology to accurately determine the degradation and remaining life of Oil Country Tubular Goods (OCTG) under sour and high-temperature conditions.Experiments were conducted to determine the properties of three materials (API X70 Carbon Steel, 22Cr duplex stainless steel, and Inconel 625).The results confirmed that Inconel 625 possessed the maximum hardness and resistance to corrosion, followed by 22Cr duplex stainless steel and API X70 Carbon Steel.A physicsinformed long short-term memory (PI-LSTM) algorithm was developed for physically grounded estimation by incorporating Paris's law and Arrhenius models for corrosion.The algorithm outperformed all conventional models (accuracy-93% and R -0.92), enabled reliable life estimation in digital twin simulation platforms, and allowed precise estimation of degradation performance 10% accuracy, replicating laboratory experiments.The digital twin simulation estimated the pipeline health index values to provide reliable predictive maintenance services.The methodology provides efficient research for scaling intelligent integrity management systems for OCTG under adverse operational conditions. Degradation (telecommunications) ; Production (economics) ; Oil production ; Corrosion Machine Learning in Materials Science ; Structural Integrity and Reliability Analysis ; Hydrogen embrittlement and corrosion behaviors in metals
Authors: Jingyu Wang | Yongchao Xie | Yi Chen | Haiyuan Zou | Chong Liu
Source: ChemRxiv (preprint, 2025-05-19)
Field: Chemistry — Electrochemistry

Electrochemical control with high spatiotemporal resolutions for extracellular pH microenvironment The local pH values hence the pH microenvironment surrounding an organism critically affects its metabolism and physiology in both prokaryotes and eukaryotes. Despite the ubiquitous spatiotemporal heterogeneity of local pH conditions in biology, a biocompatible method that spatiotemporally programs pH microenvironment remains elusive. Here we report an electrochemical approach that spatiotemporally controls pH microenvironments for potential microbial applications. Quinone-based redox couple undergoes electrochemical proton-coupled electron transfer (PCET) that releases or consumes protons hence changes local pH. We designed a biocompatible hydroquinone/quinone redox couple that has minimal interference with bacterial aerobic respiration thanks to its hydrophilic nature and the specially targeted redox potential. Deploying such uniquely designed redox couple with interdigitated electrodes in a microfluidic device leads to an electrochemical control of pH microenvironment with fast temporal modulation (~10 s) and high spatial resolution (~1 μm) suitable for biological applications. The concept of deploying biocompatible electrochemistry offers a new venue towards perturbing biological microenvironments at cellular if not subcellular level. Electrochemistry ; Extracellular ; Chemistry ; Control (management) ; Biophysics ; Computer science ; Electrode ; Biochemistry ; Biology ; Artificial intelligence ; Physical chemistry Electrochemical Analysis and Applications ; Fuel Cells and Related Materials ; Analytical Chemistry and Sensors
Authors: З. Молдахметов | С. Д. Фазылов | О.А. Нүркенов | Zh. S. Akhmetkarimova | О. Сейлханов
Source: SERIES CHEMISTRY AND TECHNOLOGY (article, 2025-09-30)
Field: Chemistry — Organic Chemistry

Синтез и свойства новых нафтилсодержащих тиосемикарбазидов и тиомочевин В настоящей работе представлены результаты исследования синтеза, химического строения и свойств новых нафтилсодержащих тиомочевин и тиосемикарбазидов, представляющих собой гибридные молекулярные системы. Основная идея в этом исследований заключалась в попытке создать «buildings-blocks» молекулы биоактивной системы, обладающий широким спектром и благоприятным профилем гемореологической активности. В этом контексте нафтилсодержащие соединения представляют собой еще не исследованные и перспективные объекты исследования. В статье конденсацией нафтилизотиоцианата с гидразидами пиридинкарбоновых, 4-гидроксибензойной и N-морфолинилуксусной кислот разработаны оптимальные условия получения новых, ранее не изученных нафтилсодержащих тиомочевин и тиосемикарбазидов, установлены их структуры. Рассмотрены влияния структурных особенностей новых соединений на реологические характеристики крови и выявлены наиболее перспективные образцы для последующего углублённого изучения их специфической биологической активности (in vitro). Результаты демонстрируют стабильность и валидность применённой экспериментальной модели. Повышение вязкости крови может быть связано как с увеличением гематокрита, так и с повышением вязкости плазмы, усилением агрегации эритроцитов и снижением их деформируемости. Установлено, что данные условия инкубации вызывают достоверное повышение вязкости крови при скорости сдвига от 2 об.с-1 до 60 об.с-1, что свидетельствует о формировании гипервязкого состояния. Среди восьми исследованных новых соединений наибольшую активность проявили 2-(2-морфолиноацетил)-N-(нафтален-1-ил)гидразино-1-карботиоамид, 2-(4-гидроксибензоил)-N-(нафтален-1-ил)гидразино-1-карботиоамид и N-(нафтален-1-ил)анабазино-1-карботиоамид, способствующие снижению вязкости крови в условиях индуцированной гипервязкости in vitro. Process (computing) ; Identification (biology) ; Product (mathematics) Synthesis and Reactivity of Sulfur-Containing Compounds ; Synthesis and Reactions of Organic Compounds ; Quinazolinone synthesis and applications
Authors: Laellia Denada | Nabila Aprianti | Davin Philo | Poedji Loekitowati Hariani
Source: Chimica Techno Acta (article, 2025-12-01)
Field: Chemistry — Inorganic Chemistry

Eco-friendly synthesis of chitosan-PVA/Ag-CeO <sub>2</sub> composite for crystal violet dye degradation and antibacterial performance Environmentally friendly synthesis offers a sustainable approach to material development. In this study, Ag–CeO₂ was successfully synthesized using Morinda citrifolia L. leaf extract, which served as both a bioreductant and a stabilizer to prevent agglomeration. A chitosan–polyvinyl alcohol (PVA) matrix was used to host the synthesized Ag–CeO₂, enabling its application in crystal violet dye (CVD) degradation and antibacterial studies. The resulting Chitosan–PVA/Ag–CeO₂ composite was characterized using XRD, SEM-EDX, and UV-DRS. XRD confirmed the composite formation with diffraction patterns reflecting its constituents, whereas UV-DRS characterization identified a 2.12 eV band gap, enabling photocatalytic activity under visible light. Degradation optimization, performed via Response Surface Methodology based on Central Composite Design approach, indicated a quadratic model with optimal conditions at pH 8, 33 mg/L CVD concentration, and 145 min of irradiation, achieving 96.37% degradation efficiency. The degradation kinetics followed a pseudo-first-order model with a rate constant (k) of 0.0408 min⁻¹. FTIR analysis demonstrated composite stability with no significant spectral changes after photodegradation. TOC analysis confirmed 84.26% mineralization, and recycling tests showed only a 5.02% decrease in efficiency after five cycles. Furthermore, antibacterial assays against Staphylococcus aureus and Escherichia coli demonstrated the composite’s strong antibacterial potential. Composite number ; Crystal violet ; Degradation (telecommunications) ; Central composite design ; Fourier transform infrared spectroscopy ; Antibacterial activity ; Kinetics Pigment Synthesis and Properties ; Copper-based nanomaterials and applications ; Advanced Photocatalysis Techniques
Authors: Subham Pradhan | Gaurav Prakash | Vladimir Gevorgyan
Source: ChemRxiv (preprint, 2025-09-04)
Field: Chemistry — Organic Chemistry

General Light-Induced Pd-Catalyzed Allylic C–H Alkylation of Internal Alkenes: Direct Access to Tertiary and Quaternary Carbon Centers Tertiary and quaternary carbon centers containing allylic systems are prevalent in natural products and drugs. Among existing approaches toward these valuable motifs, a direct allylic C−H alkylation is the most straightforward approach, which bypasses the requirement for prefunctionalization of allylic substrates. However, existing methods suffer from limited scope both in terms of alkenes and carbon nu-cleophiles. Herein, we report a light-induced Pd photocatalyzed method that overcomes these challenges, enabling the coupling of diverse internal alkenes with a range of carbon pronucleophiles including those with pKa >20. This method provides direct access to the con-struction of tertiary and quaternary carbon centers. Tsuji–Trost reaction ; Alkylation ; Catalysis ; Quaternary carbon ; Chemistry ; Allylic rearrangement ; Carbon fibers ; Medicinal chemistry ; Organic chemistry ; Materials science Catalytic C–H Functionalization Methods ; Radical Photochemical Reactions ; Sulfur-Based Synthesis Techniques