jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Noor Mohammed Jasam | Prof. dr. Lekaa K. Abdul Karem
Source: Journal of Kufa for Chemical Sciences (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

Biosynthesis of Zirconium Oxide Nanoparticles from Different Plant Extracts: A Review In this review article, we summarized the green synthesis method for metal nanoparticles, and ecological friendly methods for fabricating metal oxide NPs, because of their great biodegradable, electrical, mechanical, and optical qualities. Zirconium oxide has piqued the interest of researchers throughout the world, particularly since the development of methods for the manufacture of Nano-sized particles. An extensive study into the creation of nanoparticles utilizing various synthetic techniques and their potential uses has been stimulated by their high luminous efficiency. Zirconium dioxide nanoparticles may be used as antimicrobial and anticancer agents in food packaging; developed methods for synthesizing nanoparticles, with various morphologies have recently been created using biological (green chemistry) methods. Different natural Photo constituents exist in plant extracts such as polysaccharides, proteins, polyphenols, enzymes, vitamins, and steroids are responsible for the formation and stabilization of zirconium dioxide nanoparticles. Zirconium nanoparticles are receiving diverse biomedical applications because of their distinctive antimicrobial, antioxidant, anticancer, antifungal, It is possible to analyze the nanoparticles produced using a variety of analytical approaches, including ultraviolet-visible spectroscopy, X-ray diffraction, transmission electron microscopy, and Fourier transform infrared spectroscopy. Zirconium oxide ; Zirconium ; Nanoparticle ; Biosynthesis ; Oxide ; Materials science ; Chemistry ; Nanotechnology ; Metallurgy ; Biochemistry ; Enzyme Nanoparticles: synthesis and applications ; Quantum Dots Synthesis And Properties ; Moringa oleifera research and applications
Authors: Lakpa Tamang | Bibek Chettri | L. Celestine | R. Zosiamliana | S. Gurung | A. Laref | Shalika R. Bhandari | Tatyana Orlova | P. Raics
Source: ArXiv.org (preprint, 2025-06-18)
Field: Materials Science — Materials Chemistry

The study of electronic, structural, mechanical, and piezoelectric properties of bulk NbOX2 (X = Cl, Br, and I) using density functional theory In this work, we have performed a comprehensive study of dielectric materials NbOX2 (X=Cl, Br, and I) within the framework of density functional theory, incorporating both conventional and hybrid functionals.Our studies focus on the structure, electronic, elastic, and piezoelectric properties. Piezoelectricity is an innovative avenue to extract energy by manipulating the material's structures via mechanical stress. The use of non-lead-based material for piezoelectricity added an advantage of a greener approach. Among the investigated materials, bulk NbOI2 exhibits the highest piezoelectric response of 6.32 C/m$^2$, which is around 31% higher than NbOCl2, NbOBr2 and even lead zirconate titanate. Piezoelectricity ; Dielectric ; Lead zirconate titanate ; Density functional theory ; Energy density ; Piezoelectric coefficient ; Focus (optics) Solid-state spectroscopy and crystallography ; Perovskite Materials and Applications ; Heusler alloys: electronic and magnetic properties
Authors: М.К. Kurmanaliev | Zh.E. Shaikhova | Л.М. Калимолдина | С.О. Абилкасова
Source: SERIES CHEMISTRY AND TECHNOLOGY (article, 2025-09-30)
Field: Chemistry — Spectroscopy

SYNTHESIS AND SORPTION PROPERTIES OF NEW SELECTIVE SORBENTS BASED ON CROWN ETHERS Abstract. Introduction. Macrocyclic compounds such as crown ethers and their analogs are able to selectively bind metal ions due to donor atoms in the ring, which makes them promising for the development of sorbents. Polymers with nitrogen- and sulfur-containing crown ethers are of particular interest because of their high selectivity and stability. The aim of this work is to synthesize sorbents based on aza- and thiacrown-ether compounds forming selective complexes with metal ions in solution. The synthesis, structural characterization and sorption properties of polymeric sorbents based on macrocyclic compounds containing nitrogen and sulfur atoms - aza- and thiacraun- esters - are considered in this work. These compounds have the ability to form stable and selective complexes with metal ions due to the presence of donor atoms (nitrogen, oxygen and sulfur) in their ring structure. The work focuses on the advantages of immobilization of macrocyclic ligands on a polymer matrix in order to increase their stability, reduce toxicity and improve sorption characteristics. Methods and Materials. Immobilization was carried out on a chloromethylated copolymer of styrene and divinylbenzene by nucleophilic substitution in dimethylformamide. Various crown ether derivatives were successfully anchored: monoaza-15-crown-5 (MA15K5), diaza-18-crown-6 (DA18K6), and mixed aza-thiacrown ethers (DADT18K6 and DATT18K6). The structural changes were confirmed by IR spectroscopy and optimal reaction conditions in terms of temperature, time and reagent ratio were established. Studies and Results. The obtained polymers were investigated for their ability to sorb metal ions (Na⁺, K⁺, Ag⁺, Hg²⁺, Pb²⁺) in aqueous and methanol media. The sorption efficiency was found to depend significantly on the structure of the macrocycle, especially on the number of sulfur atoms, as well as on the nature of the solvent. Polymers containing DADT18K6 and DATT18K6 showed the highest affinity to Hg²⁺ and Pb²⁺ ions. The obtained results confirm the promising application of immobilized aza- and thiacraun ether sorbents for selective extraction of metal ions and in the tasks of environmental protection. Sorption ; Selectivity ; Aqueous solution ; Reagent ; Copolymer ; Metal ions in aqueous solution ; Polymer ; Crown ether Analytical Chemistry and Chromatography ; Chemical Synthesis and Characterization ; Inorganic and Organometallic Chemistry
Authors: Houzhi Fei | Shu Wang | Lena Du | Ruihua He | Bende Zou | Hongzhu Xi | Wei Jia | Pengyi Yue | Guozhong Zhao | Dandan Sang | Qinglin Wang | Cong Wang
Source: Nano Research (article, 2025-10-22)
Field: Materials Science — Ceramics and Composites

Hidden impact of residual strain on perovskite materials Perovskite materials have emerged as highly promising frontier materials for a wide range of optoelectronic applications, including solar cells, light-emitting diodes (LEDs), lasers, and photodetectors (PDs). Taking perovskite-based solar cells (PSCs) as a representative example, these devices demonstrate significant advantages over traditional silicon-based solar cells, such as low costs, high power conversion efficiency (PCE), and exceptional light absorption capabilities. However, residual strain inherent to the fabrication process unavoidably degrades device performance and consistency. This review comprehensively presents the latest developments in strain regulation techniques at the nanoscale in perovskite materials, first elucidating the concept of residual strain and its intricate relationship with various physicochemical properties. The discussion then delves into the underlying mechanisms of residual strain regulation at the nanoscale. This review discusses specific engineering strategies for residual strain regulation in perovskite-based optoelectronic devices, including solar cells, LEDs, lasers, and PDs. By systematically examining the definition, mechanisms, and methodologies of strain regulation in nanoscale perovskite materials, the review provides a comprehensive framework for understanding its critical role in device performance. Furthermore, this review also identifies and clarifies the key challenges hindering the advancement of high-performance perovskite-based devices, laying a solid foundation for future research directions in this rapidly evolving field. Perovskite (structure) ; Strain engineering ; Fabrication ; Residual ; Photodetector ; Nanoscopic scale ; Strain (injury) ; Diode Advanced ceramic materials synthesis ; Structural Behavior of Reinforced Concrete
Authors: Léna Triestram | François‐Xavier Coudert
Source: ChemRxiv (article, 2025-12-10)
Field: Chemistry — Inorganic Chemistry

Identifying Phase Transitions in Zeolitic Imidazolate Frameworks: Microscopic Insight from Molecular Simulations International audience Characterization (materials science) ; Amorphous solid ; Zeolitic imidazolate framework ; Molecular dynamics ; Supramolecular chemistry ; Polymer ; Phase (matter) ; Phase transition ; Pair distribution function Metal-Organic Frameworks: Synthesis and Applications ; Zeolite Catalysis and Synthesis ; X-ray Diffraction in Crystallography
Authors: Hongyu Yang | Chen‐Xia Hu | Yanhong Liu | Weimin Yang
Source: Polymers (article, 2025-04-07)
Field: Materials Science — Materials Chemistry

Exploration of the Application of Data-Driven and Generation Models in the Design of Thermoplastic Vulcanizate Rubbers The rapid advancement of big data and artificial intelligence has highlighted the substantial potential of data-driven approaches in polymer material research and development. In the present study, data-driven predictive models were developed to accurately forecast the density, tensile strength, flexural strength and melt mass flow rate of thermoplastic vulcanizate (TPV) rubber. Furthermore, a generation model was used to produce new material formula data for TPV rubber, and predictions were made for the aforementioned properties. The results indicated that the predicted values are in good agreement with experimental data. This study introduces innovative strategies and methodologies for the intelligent design of polymer materials, which could potentially lower research and development costs and accelerate the emergence of novel materials. Materials science ; Natural rubber ; Ultimate tensile strength ; Thermoplastic ; Flexural strength ; Composite material ; Thermoplastic elastomer ; Polymer ; Process engineering ; Computer science ; Engineering Machine Learning in Materials Science ; Computational Drug Discovery Methods
Authors: Santu Konar | S. Roy | Jnanojjal Chanda
Source: Technix International Journal for Engineering Research (review, 2025-01-01)
Field: Materials Science — Materials Chemistry

A Review on Biodegradable Quantum Dots in Cancer Therapy: Innovations, Challenges, and Future Directions Quantum dots (QDs) have remarkably improved oncology by encouraging reduced systemic toxicity, real-time imaging, and targeted drug delivery. It is obvious that regular semiconductor QDs (SQDs) pose significant toxicity risks due to heavy metal leaching. This phenomenon creates a necessity for the development of biodegradable alternatives. This article is a review study about advancements in silicon QDs (SiQDs), black phosphorus QDs (BPQDs), polymer-hybrid systems, and protein-conjugated variants, emphasizing their potential to overcome toxicity and sustainability challenges. Analytical comparisons of drug-loading efficiency, biodegradation pathways, and biocompatibility assume SiQDs and BPQDs as frontrunners. Challenges such as degradation kinetics, scalability, and clinical translation gaps are technically explained. SiQDs degrade into renally cleared silicic acid within 72 hours, while BPQDs oxidize into nontoxic phosphates in just 48 hours, doubling as photothermal agents under near-infrared light. Polymer-hybrid systems (e.g., PLGA-coated BPQDs) offer pH-triggered drug release, and protein-conjugated variants achieve tumor-specific targeting through transferrin or albumin functionalization. Despite their promise, critical challenges persist: degradation kinetics often misalign with drug release timelines, scalability is hampered by complex synthesis protocols (e.g., folate-targeted titanate nanoflowers requiring >11 purification steps), and only 2% of studies advance to Phase I trials due to inadequate humanized models. Future progress hinges on AI-driven optimization to slash ligand screening times by 40%, green synthesis using plant-derived precursors like aloe vera, and hybrid systems integrating immunotherapy agents (e.g., BPQDs with anti-PD-1 antibodies). Collaborative efforts across nanotechnology, pharmacology, and regulatory science are imperative to translate these lab-scale innovations into clinically viable therapies. Future directions lead towards green synthesis, AI-driven optimization, and hybrid systems integrated immunotherapy. Collaborative efforts between nanotechnology, pharmacology, and clinical oncology are essential to transition these lab breakthroughs into mainstream cancer therapies. Cancer therapy ; Quantum dot ; Nanotechnology ; Cancer ; Medicine ; Materials science ; Internal medicine Advanced Nanomaterials in Catalysis
Authors: Lakhdar Sidi Salah | Gabriela Berkowicz-Płatek | Witold Żukowski | Yann Danlée | Isabelle Huynen | Kinga Wencel | Jan Wrona | Dawid Taler
Source: Energies (article, 2025-04-04)
Field: Materials Science — Polymers and Plastics

Combustion of Polycarbonate and Polycarbonate–Carbon Nanotube Composites Using Fluidized Bed Technology This study investigates the combustion behavior of polycarbonate (PC) and polycarbonate–carbon nanotube (PC-CNT) composites in fluidized bed reactors. The primary objective was to evaluate the influence of carbon nanotubes (CNTs) on the thermal stability and combustion efficiency of PC. Simultaneous thermogravimetric and differential scanning calorimetry (TG-DSC) analyses were conducted under both air and oxygen-deficient conditions to assess decomposition temperature ranges and energetic effects. Additionally, a simultaneous TG-DSC analysis of the samples’ decomposition in a 2 vol.% O2 atmosphere was carried out to simulate adverse combustion conditions that may occur in some combustion technologies, such as the accumulation of degraded material on the grate. Combustion experiments were performed in inert and catalytic fluidized beds, the latter incorporating Fe2O3-coated cenospheres to enhance catalytic activity. The results demonstrated that the presence of CNTs alters the combustion mechanism, reducing energy release in the initial degradation stage while significantly intensifying exothermic effects in subsequent stages. Under oxygen-deficient conditions, both PC and PC-CNT required higher temperatures and extended times for complete decomposition. The catalytic fluidized bed markedly improved combustion efficiency at lower temperatures, achieving up to 90% conversion at 550 °C, compared to inert beds that required 750 °C for similar efficiency. Polycarbonate ; Carbon nanotube ; Composite material ; Materials science ; Fluidized bed ; Combustion ; Nanotube ; Waste management ; Engineering ; Chemistry ; Organic chemistry Flame retardant materials and properties ; Energetic Materials and Combustion ; Thermochemical Biomass Conversion Processes
Authors: Sjökvist, Robin | Xie, Yining | Aslam, Zabeada | Brown, Andy P. | Bristowe, Nicholas C. | Senn, Mark S. | Beanland, Richard
Source: ArXiv.org (article, 2025-11-10)
Field: Materials Science — Materials Chemistry

The Microscopic Structure of Stacking Faults in Sr$_2$NaNb$_5$O$_{15}$ Stacking faults and other topological defects in ferroics can have a significant influence on the electronic and mechanical properties of the material. Here, regular stacking faults in the tetragonal tungsten bronze material Sr$_2$NaNb$_5$O$_{15}$ are investigated through transmission electron microscopy, symmetry mode analysis and machine-learned force-field calculations. It is shown that the faults, with a fault vector of $\frac{1}{4}[\bar{2}12]_o$, annihilate in sets of four in the material, owing to the $\frac{1}{4}$ unit cell displacement along the b-axis. The four resulting domains emerge as four possible directions of the S$_3$ order parameter, related to NbO$_6$ octahedral tilts in the material. Force-field calculations reveal that the stacking faults are likely placed at positions where the octahedra in neighbouring domains have similar magnitudes of rotation, and that the estimated stacking fault energy is 46 mJ/m$^2$. The investigation shows that the stacking faults have a significant local effect on the polar modes present in the structure, and therefore could affect the ferroelectric properties. Stacking ; Tetragonal crystal system ; Stacking fault ; Displacement (psychology) ; Octahedron ; Stacking-fault energy ; Stereographic projection ; Symmetry (geometry) Chemical and Physical Properties of Materials ; Ferroelectric and Piezoelectric Materials ; Force Microscopy Techniques and Applications
Source: International Journal of Corrosion and Scale Inhibition (article, 2025-12-27)
Field: Materials Science — Materials Chemistry

Green and hybrid corrosion inhibitors: mechanistic insights and industrial applications Corrosion remains a critical challenge across diverse industrial sectors, demanding effective, sustainable, and environmentally friendly inhibition strategies.This review presents a comprehensive analysis of organic corrosion inhibitors, emphasizing the transition from traditional synthetic compounds to modern green alternatives.Various classes of organic inhibitors including nitrogen-, phosphorus-, sulfur-containing compounds, heterocycles, carboxylic acids, and plant-derived substances are examined in terms of their chemical structure, adsorption mechanisms, and performance in different corrosive media.Particular attention is given to mixed-type inhibition behaviors, eco-toxicological impacts, and comparative performance of synthetic versus natural inhibitors.Advanced functional materials such as amino acid-based inhibitors, biopolymers, and green ionic liquids are also explored, alongside nanotechnology-enhanced formulations and smart delivery systems.Numerous diagrams and tables provide a visual comparison of inhibitor types, efficiency, metal compatibility, and environmental impact.This review further highlights the importance of computational tools in designing next-generation corrosion inhibitors and evaluates industry-specific applications.The shift toward green chemistry is not only a scientific necessity but also an industrial imperative, driving innovation toward safer, more efficient, and sustainable corrosion mitigation technologies. Corrosion ; Corrosion inhibitor ; Mechanism (biology) Corrosion Behavior and Inhibition ; Hydrogen embrittlement and corrosion behaviors in metals ; Concrete Corrosion and Durability
Authors: Hope A. Long | Olivia G Waldis | Vladislav V. Klepov
Source: Zeitschrift für anorganische und allgemeine Chemie (article, 2025-05-16)
Field: Materials Science — Materials Chemistry

Synthesis of U<sub>0.92</sub>Mn<sub>3</sub>Si<sub>2</sub>C Using Organic Carbon Source Traditionally, carbides are synthesized using the synthetic route of carbothermal reduction, electrolysis, or solid‐state reactions. The stability and low reactivity of elemental C under ambient conditions require high reaction temperatures that can only be achieved through the use of arc melters and induction furnaces. Electrolysis is one alternative method that operates at lower temperatures but the preparation is often labor‐intensive and time‐consuming. The use of organic compounds as a source of reactive C provides an avenue for obtaining carbides that otherwise require high temperatures. In this report, we employed wax as a C source to synthesize a new quaternary metallic carbide, U 0.92 Mn 3 Si 2 C, studied its structure, and investigated its electronic properties using density functional theory (DFT) calculations. The use of an organic compound as a C source in a flux reaction allows us to obtain single crystals at relatively low temperatures (≤1050 °C) compared to those required for the more traditional carbide syntheses (≥1900 °C). Band structure and density of states calculations confirm the metallic nature of the compound and revealed that the Mn 3 d and U 5 f orbitals are the main contributors to the states near the Fermi level. Environmental science ; Carbon fibers ; Total organic carbon ; Environmental chemistry ; Chemistry ; Computer science ; Algorithm MXene and MAX Phase Materials ; Advanced materials and composites ; Intermetallics and Advanced Alloy Properties
Authors: Nibedita Dey | Rajaram Rajamohan | Ramesh Malarvizhi Dhaswini | Arpita Roy | Thanigaivel Sundaram | Maximilian Lackner
Source: Nanotechnology Reviews (article, 2025-01-01)
Field: Materials Science — Biomaterials

Processing and effective utilization of lignocellulosic biomass: Nanocellulose, nanolignin, and nanoxylan for wastewater treatment Abstract Nanotechnology has proven to make the processing of lignocellulosic biomass much easier and efficient by reducing potential complications and harmful side effects. The overall cost of operations, transport, and disposal has also been reduced. Recovery, reusability, and purification of lignocellulosic biomass are found to be efficient when nanotechnological approaches are employed. Lignocellulosic biomass for enhancing the quality of water has attracted increasing interest among many researchers. Nanoforms of lignocellulosic biomass include nanocellulose, nanolignin, and nanoxylan. Heavy metal removal by nanocellulose has been reported to exhibit an efficiency of 99% against copper and iron metals. Membranes consisting of nanocellulose crystals extracted from shrimp shell wastes can eliminate Victoria blue dye by 98%. Escherichia coli has been treated successfully using nanocellulose composites conjugated with silver with 96.9% efficiency. Nano-lignin particles have reported 98% removal of methylene blue, while a composite of the same with palladium and iron oxide has exhibited 99% elimination of the toxic dye. Lignin-based nanomaterials are suggested to be reproducible and regenerated by heat and squeeze treatments, thus releasing the entire adsorbed contaminants to free the substrate for subsequent use. Further carbonation maximizes the absorption by 522 times more than its own weight, with a removal efficiency of 96%. Nanotization of lignocellulosic biomass gives enhanced mechanical, chemical, and biological properties that aid researchers to modify these woody polymers into membranes, flocculants, dye adsorbents, metal adsorbents, and oil separators in wastewater treatment. The present review deals with potential applications of nanoforms of lignocellulosic biomass for wastewater remediation. Nanocellulose ; Lignocellulosic biomass ; Biomass (ecology) ; Pulp and paper industry ; Wastewater ; Sewage treatment ; Environmental science ; Cellulose ; Waste management ; Biochemical engineering ; Chemistry ; Agronomy ; Environmental engineering ; Engineering ; Biology ; Organic chemistry Advanced Cellulose Research Studies ; Biofuel production and bioconversion ; Lignin and Wood Chemistry
Authors: Daniel Struk | Rizky Ilhamsyah | Jean‐Marie D. Dimandja | Peter J. Hesketh
Source: Separations (article, 2025-07-30)
Field: Chemistry — Spectroscopy

Directed Message-Passing Neural Networks for Gas Chromatography In this paper, the directed message-passing neural network architecture is used to predict several quantities of interest in gas chromatography: retention times, Clarke-Glew 3-point thermodynamic parameters for simulation, and retention indices. The retention index model was trained with 48,803 training samples and reached 1.9–2.6% accuracy, whereas the thermodynamic parameters and retention time were trained by using 230 training data samples yielding 17% accuracy. Furthermore, the accuracy as a function of the number of training samples is investigated, showing the necessity of large, accurate datasets for training deep learning-based models. Lastly, several uses of such a model for the identification of compounds and the optimization of GC parameters are discussed. Artificial neural network ; Gas chromatography ; Computer science ; Chemistry ; Chromatography ; Artificial intelligence Analytical Chemistry and Chromatography ; Computational Drug Discovery Methods ; Machine Learning in Materials Science