jablonkagroup/rise_ai_scientists huggingface dataset:
Source: Global NEST Journal (article, 2025-09-01)
Field: Chemistry — Organic Chemistry

Novel eco-friendly Mg-Zn-Ca-Mn nanocomposite for water treatment and environmentally remediation textile and pharmaceutical industries effluents &lt;p&gt;The current work elucidates the significance of nanometal oxide composite for enhanced environmental remediation applications. An efficient photocatalyst has been prepared by preparing the multi-metal oxide nanocomposite by combining MgO, ZnO, CaO, and MnO&lt;sub&gt;2&lt;/sub&gt; NPs during the synthesis process. The nanocomposite was prepared using a simple sol-gel method, mixing each precursor and NaOH as a reducing agent. XRD analysis confirms the composite's high purity and crystallinity, revealing a cubic MgO and CaO phase alongside hexagonal ZnO and MnO&lt;sub&gt;2&lt;/sub&gt; phases, with a calculated crystallite size of 19.74 nm. FESEM analysis reveals a rod-like MgO structure surrounded by agglomerated spherical ZnO, CaO, and MnO&lt;sub&gt;2&lt;/sub&gt; particles, indicating strong surface charge interactions. EDX confirms the successful formation of a pure nanocomposite.&amp;nbsp;UV-Vis spectroscopy confirmed distinct absorption peaks at 226 nm (MgO), 273 nm (MnO&lt;sub&gt;2&lt;/sub&gt;), 313 nm (CaO), and 382 nm (ZnO), indicative of the coexistence of multiple oxides within a single matrix.&amp;nbsp;The results confirm the formation of Mg-Zn-Ca-Mn nanocomposite with excellent physio-chemical properties. Additionally, the nanocomposite demonstrates excellent antioxidant activity, stabilizing DPPH radicals with a maximum scavenging efficiency of 97.45% at 100 mg/mL.&amp;nbsp;Under sunlight irradiation, it achieves 99.68% degradation of Rhodamine B in 60 minutes and 98.55% degradation of Amlodipine in 90 minutes, following pseudo-first-order kinetics. Reusability tests confirm its structural and functional stability over five cycles, reducing degradation efficiency by only 4.1% for Rhodamine B and 5.3% for Amlodipine. The characterizations and observations indicated that the prepared nanocomposite can be an excellent source for environmental remediation applications.&lt;/p&gt; Environmentally friendly ; Environmental remediation ; Effluent ; Textile ; Nanocomposite ; Pulp and paper industry ; Waste management ; Water treatment ; Chemistry ; Manganese ; Environmental science ; Environmental chemistry ; Business ; Environmental engineering ; Materials science ; Nanotechnology ; Engineering ; Contamination ; Organic chemistry ; Composite material Nanomaterials for catalytic reactions
Authors: Zhanerke Yelemessova | Bagdatgul Milikhat | Ayan Yerken | З. А. Мансуров | А. М. Imangazy
Source: Chemical Journal of Kazakhstan (article, 2025-06-30)
Field: Materials Science — Polymers and Plastics

ENERGETIC COMPOSITE MATERIALS FOR MICRO-INITIATION SYSTEMS: COMPOSITION-PERFORMANCE RELATIONSHIPS Introduction. Micro-initiation systems are crucial for the advancement of smart combustible technologies, enabling highly localized and controlled initiation of energetic reactions at the microscale. These systems are essential in applications such as micro-chips, MEMS devices, and smart munitions, and they depend on energetic composite materials (ECMs) that effectively balance performance and safety. Objective of the study. This review examines the relationships between composition and performance in energetic materials (ECMs) used in micro-initiation systems. It focuses on the chemical, structural, and thermal characteristics that influence ignition sensitivity, energy release, and combustion behavior. Key materials—including copper(II) azide, HMX, RDX, CL-20, and TAGN—are evaluated alongside advanced carbon nanomaterials and nanocomposites that enhance safety and performance. Special attention is given to the role of graphene and conductive oxides in mitigating sensitivity, as well as the use of nano-engineered fuels to improve combustion efficiency. Results and Discussion. Emerging microfabrication and additive manufacturing techniques for producing miniaturized energetic architectures are also discussed. The integration of advanced materials chemistry with micro-engineering holds promises for the development of next-generation energetic systems. Conclusions. This review identifies challenges such as thermal stability, electrostatic safety, and predictive modeling, while highlighting future directions for designing safer, high-performance energetic materials. Composite number ; Materials science ; Composition (language) ; Composite material ; Environmental science ; Art Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Tribology and Wear Analysis
Authors: Mahsa Fatollahzadeh Dizaji | Ramin Ghasemishayan | Ladan Edjlali
Source: Discover Chemistry. (article, 2025-12-19)
Field: Chemistry — Organic Chemistry

Design, synthesis, and reactivity study of (3-(4-bromophenyl)isoxazole-5-yl)methanol with isobutyric acid Isoxazole derivatives are a pivotal class of heterocyclic compounds with extensive applications in medicinal chemistry, agrochemicals, and materials science. Their five-membered ring, containing nitrogen and oxygen, imparts diverse chemical reactivity and potential biological activities. This study presents a comprehensive synthesis of isoxazole derivatives via [3 + 2] cycloaddition and Fischer esterification. Nitrile oxides and alkynes, catalyzed by cerium ammonium nitrate (CAN) under mild, sustainable conditions, were key reactants. Structural integrity and purity were confirmed using FT-IR, ¹H-NMR, and ¹³C-NMR spectroscopy. Reaction conditions were optimized for high yield and minimal byproducts. The synthesized isoxazole derivatives exhibited high chemical stability and purity, with spectral data confirming the formation of target structures. Based on structural features and literature, these compounds are promising for antimicrobial and anticancer evaluations. Their robust properties suggest utility in industrial applications, such as polymer modification and dye production. This study establishes an efficient, green synthetic pathway for isoxazole derivatives. The synthesized compounds show potential for pharmaceutical applications, including antimicrobial and anticancer therapies, as well as industrial uses like dye production and polymer enhancement. Future work will involve biological screenings for antimicrobial and anticancer activities, expanding the derivative library, and exploring industrial scalability. Isoxazole ; Antimicrobial ; Reactivity (psychology) ; Cycloaddition ; Yield (engineering) ; Chemical synthesis ; Ammonium nitrate ; Anthranilic acid ; Green chemistry Synthesis and Characterization of Pyrroles ; Synthesis and biological activity ; Multicomponent Synthesis of Heterocycles
Authors: Ankita Sharma | Manita Thakur | Ajay Kumar | Arush Sharma | Swati Kumari | Deepak Pathania
Source: Discover Chemistry. (article, 2025-12-19)
Field: Materials Science — Materials Chemistry

Bio-synthesized tri-metallic nanoparticles using Phyllanthus emblica seeds for catalytic degradation and antimicrobial inhibition This paper reports on the safe, reliable and sustainable biological synthesis of nanoparticles containing Zinc, Copper and Manganese using Phyllanthus emblica seed powder. The prepared Phyllanthus emblica seed /Zn-Cu-Mn (PES/ZCM) nanoparticles were characterized by Field Emission Scanning Electron Microscopy, Elemental mapping, Fourier Transform Infrared Spectroscopy, X-ray Photoelectron spectroscopy, High Resolution Transmission Electron Microscopy, X-ray diffraction, Thermogravimetric analysis, and Brunauer-Emmett-Teller analysis. XRD revealed average crystallite size 15–20 nm. TGA indicated good thermal stability and BET verified mesoporous nature. Photocatalytic efficacy studies demonstrated that PES/ZCM nanoparticles achieved 83.88% removal of deflazacort after 180 min of exposure to direct sunlight. The PZC and pKa of deflazacort played a critical role in the degradation process with the highest efficiency (90%) observed at pH 5. Optimization studies further revealed that maximum removal rate of 93% at 50*10− 5 mol/L concentration and 94.4% efficiency at 150 mg catalyst dosage. Furthermore, PES/ZCM nanoparticles exhibited high antibacterial activity against MRSA, Pseudomonas aeruginosa, Bacillius subtilis and Klebsiella pneumoniae antibacterial tests. Liquid chromatography-mass spectroscopy confirmed the deflazacort breakdown pathway. Green synthesized PES/ZCM nanoparticles show high potential as sustainable materials for environmental remediation. Phyllanthus emblica ; Nanoparticle ; Fourier transform infrared spectroscopy ; Catalysis ; Thermogravimetric analysis ; Thermal stability ; Green chemistry Nanoparticles: synthesis and applications ; Environmental remediation with nanomaterials ; Adsorption and biosorption for pollutant removal
Authors: Yingqi Sun
Source: Journal of Technology Innovation and Engineering (review, 2025-09-11)
Field: Materials Science — Materials Chemistry

Two-Dimensional Materials for Next-Generation Microelectronic Devices: A Review of Synthesis, Integration, and Performance This review focuses on the basic properties and research progress of two-dimensional materials such as boron nitride (BN), black phosphorus and MXenes. It highlights the technical principles of material synthesis methods such as mechanical exfoliation, chemical vapour deposition (CVD), molecular beam epitaxy (MBE) and liquid phase exfoliation, and discusses the latest breakthroughs in achieving large-area, wafer-level preparation. It also delves into dry transfer, in situ growth, van der Waals heterointegration and three-dimensional stacking as device integration strategies, and provides a comprehensive analysis of the performance and optimisation paths of field-effect transistors, RF devices, flexible electronics and novel storage devices based on two-dimensional materials. Additionally, it summarises the key challenges currently faced in terms of material quality, contact resistance, interface control and process compatibility, and explores their potential applications in heterointegration, artificial intelligence-assisted design and frontier computing. This review aims to provide a systematic reference for the in-depth study and industrialisation of two-dimensional materials in the field of microelectronics. Microelectronics ; Boron nitride ; Electronics ; Chemical vapor deposition ; Interface (matter) ; Process (computing) ; Black phosphorus ; Stacking 2D Materials and Applications ; MXene and MAX Phase Materials ; Graphene research and applications
Authors: Samuel C. Perry | Samina Akbar | Robert Clarke | S. M. U. Shah | Iris Nandhakumar
Source: ChemElectroChem (article, 2025-05-15)
Field: Materials Science — Materials Chemistry

Electrodeposition of Thermoelectric Materials Thermoelectric (TE) materials produce electrical energy when exposed to a thermal gradient and so have unsurprisingly gathered increasing interest as a promising tool in the route to reduced carbon energy emissions. However, many synthetic routes currently involve high‐temperatures, oxygen‐free environments and harsh chemical reagents. Electrochemistry offers an attractive alternate synthetic route for similar materials at greatly reduced temperatures, without the need for strong chemical reductants. This review looks at recent developments in the electrodeposition of TE materials, highlighting promising materials and techniques. It also outlines key challenges that must be addressed in order to advance the readiness of this technology for wider implementation. Thermoelectric effect ; Nanotechnology ; Reagent ; Thermoelectric materials ; Materials science ; Carbon fibers ; Process engineering ; Chemistry ; Engineering ; Physics Advanced Thermoelectric Materials and Devices ; CO2 Reduction Techniques and Catalysts ; Gas Sensing Nanomaterials and Sensors
Authors: Yujia Ceng | Wuxing Zhou | Keqiu Chen
Source: Zhongguo kexue. Wulixue Lixue Tianwenxue (article, 2025-05-11)
Field: Materials Science — Materials Chemistry

Stress-strain regulation of thermal transport properties of solid materials 固态材料热传导过程的调控涉及凝聚态物质中电子、声子结构在不同物理条件下的演化规律。从基本物理机制上理解其微观机理已成为构筑高性能热电材料、场效应晶体管以及锂离子电池等新型功能器件的关键科学问题。应力-应变一直以来均被视为调控材料物理、化学性质的重要的热力学量，是调控材料热导率的重要手段之一。研究应力-应变对不同材料热输运性质的调控机理不仅有助于理解极端条件下的电子、声子微观输运机理，对热电材料、半导体电子器件、锂离子电池的实际应用同样具有重要意义。本文简要地梳理了近年来应力-应变在固态材料热导率调控方面的最新研究进展。从物理机理、调控性能以及实际应用等角度出发，主要介绍了应力-应变在热电材料、半导体材料、锂电材料以及柔性材料热导率调控中的物理机理和应用。 Computer science Thermal properties of materials ; Thermodynamic and Structural Properties of Metals and Alloys ; Advanced Materials and Semiconductor Technologies
Authors: Reshma R. Rao | Caiwu Liang | Lucas Verga | Benjamin Moss | Santosh Kumar | Søren B. Scott | Mark Turner | Pilar Ferrer | Verónica Celorrio | David C. Grinter | Yemin Tao | Sayan Halder | Yifeng Wang | Cindy Tseng | Guangmeimei Yang | Georg Held | Sarah J. Haigh | Aron Walsh | Ifan E. L. Stephens | James R. Durrant
Source: Research Square (preprint, 2025-08-06)
Field: Chemistry — Electrochemistry

Key Role of Oxidising Species Driving Water Oxidation Revealed by Time Resolved Optical and X-ray Spectroscopies Key (lock) ; X-ray ; Environmental chemistry ; Chemistry ; Materials science ; Environmental science ; Photochemistry ; Optics ; Computer science ; Physics ; Computer security Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Electronic and Structural Properties of Oxides
Authors: Noor Zulfiqar | Fareeha Khalid | Wisha Khan | Wardha Yasien | Fatima Shakoor | Sidra Afzal | Satyadhar Joshi | Fawad Inam
Source: International Journal of Advanced Nano Computing and Analytics (article, 2025-12-31)
Field: Chemistry — Inorganic Chemistry

Engineering Zeolitic and Nanostructured Molecular Sieves for Selective Catalysis: Structural Insights and Synthetic Strategies Molecular sieves, particularly zeolites, are crystalline aluminosilicates with precisely defined pore structures that enable size- and shape-selective catalysis. Their unique three-dimensional frameworks, composed of interconnected channels and cavities, offer high thermal stability, ion-exchange capacity, and tunable hydrophilic–hydrophobic properties, making them essential materials in petrochemical, fine chemical, and environmental processes. This review provides a comprehensive overview of zeolitic and nanostructured molecular sieves, emphasizing structure–property relationships, framework topology, and acidity as key determinants of catalytic activity. Advances in synthesis strategies, including hydrothermal crystallization, nanocasting, surfactant-assisted assembly, and hierarchical structuring, are highlighted, with a focus on tailoring morphology, porosity, and chemical composition to enhance performance. Catalytic applications discussed range from fluid catalytic cracking and light olefin production to selective alkylation, isomerization, and aromatic substitution, where materials such as ZSM-5, MCM-22, MCM-56, and ZSM-22 exhibit outstanding activity, selectivity, and durability. By integrating nanoscale engineering approaches with traditional zeolite chemistry, molecular sieves continue to evolve as versatile and high-performance catalysts, reinforcing their industrial significance and opening avenues for next-generation catalytic systems. Molecular sieve ; Catalysis ; Zeolite ; Olefin fiber ; Aluminosilicate ; Fluid catalytic cracking ; Hydrothermal circulation Zeolite Catalysis and Synthesis ; Mesoporous Materials and Catalysis ; Catalysis for Biomass Conversion
Authors: Dyah Purwaningsih | Natasha Shafarossa Marhaendra
Source: CHEMSUKA Journal of Chemical Science and Applications (article, 2025-12-30)
Field: Chemistry — Inorganic Chemistry

Synthesis of SnO₂ Nanoparticles by Microwave-Assisted Hydrothermal Method for the Photodegradation of Congo Red Dye Textile dyes are widely used in manufacturing processes and are often discharged as untreated wastewater, leading to environmental contamination. Congo Red is one of the most commonly found azo dyes in textile effluents and is highly resistant to conventional treatments. Photodegradation offers an environmentally friendly alternative by utilizing semiconductor-based photocatalysts. In this study, tin oxide nanoparticles were synthesized via a microwave-assisted hydrothermal method with different heating durations to determine the optimum reaction time. The nanoparticles were characterized using X-ray diffraction and applied for Congo Red removal through adsorption followed by photocatalytic degradation, with persulfate ions used as electron scavengers. The results indicate that the microwave-assisted method successfully produced tin oxide nanoparticles with optimal performance at a synthesis duration of four hours. The material exhibited a tetragonal structure with a crystallite size of 8.1 nm and an optical band gap of 3.04 eV. Congo Red removal through adsorption reached 11.11%, while photocatalytic treatment achieved 74.67%, and further increased to 98.64% with the addition of persulfate. These findings demonstrate the potential of microwave-assited hydrothermal derived tin oxide nanoparticles for efficient dye removal in wastewater treatment. Congo red ; Photodegradation ; Nanoparticle ; Photocatalysis ; Tin oxide ; Adsorption ; Hydrothermal circulation ; Oxide Pigment Synthesis and Properties ; Advanced oxidation water treatment ; TiO2 Photocatalysis and Solar Cells
Authors: Catherine Mollart | Ellena Sherrett | Patrick Heasman | M J Peach | Adam Rowling | Lewis J. Beck | Ellie Varley | David Seed | Abbie Trewin
Source: Polymer Chemistry (article, 2025-11-24)
Field: Materials Science — Materials Chemistry

Diversity-oriented route to functional covalent triazine frameworks Functional materials through diversity-oriented synthesis including otherwise hard to synthesise chemistries revealed by artificial synthesis and characterisation. Covalent bond ; Triazine ; Functional group ; 1,3,5-Triazine Covalent Organic Framework Applications ; Supramolecular Chemistry and Complexes ; Click Chemistry and Applications
Authors: Saadi Berri | Nadir Bouarissa
Source: Journal of Optics and Photonics Research (article, 2025-12-11)
Field: Materials Science — Electronic, Optical and Magnetic Materials

First-Principles Study of the Structural, Electronic, and Optical Properties of NaTaO&lt;sub&gt;3&lt;/sub&gt; This study applies first-principles density functional theory calculations to systematically analyze the structural, electronic, and optical behaviors of the NaTaO3 perovskite. Different structures were evaluated for the studied material. The computations were performed using the full-potential linearized augmented plane wave approach together with local orbitals. In order to incorporate exchange–correlation effects, we applied the generalized gradient approximation (GGA) method, which is known to underestimate the bandgap value. To address this limitation, the Tran-Blaha modified Becke–Johnson exchange potential approximation is utilized for enhanced accuracy. The study provides a description of the bulk modulus and pressure derivative of orthorhombic NaTaO3 (Pbnm), as well as its density of states and electronic band structure. The structural parameters and stability derived from our calculations are in good agreement with both previous theoretical studies and available experimental data. Electronic structure analysis indicates that the material behaves as a semiconductor, exhibiting direct bandgaps of 3.15 eV using the Tran-Blaha modified Becke–Johnson (TB-mBJ) approach and 2.75 eV within the GGA framework. NaTaO3 exhibits an increase in its bandgap, accompanied by an improvement in physical properties within the TB-mBJ. We present a detailed discussion of the material’s optical characteristics. The findings related to its electronic and optical properties indicate strong potential for optoelectronic applications within the visible and ultraviolet spectral ranges. Received: 7 August 2025 | Revised: 13 October 2025 | Accepted: 20 November 2025 Conflicts of Interest The authors declare that they have no conflicts of interest to this work. Data Availability Statement Data are available from the corresponding author upon reasonable request. Author Contribution Statement Saadi Berri: Conceptualization, Methodology, Software, Validation, Formal analysis, Investigation, Writing – original draft, Writing – review &amp; editing, Visualization, Supervision, Project administration. Nadir Bouarissa: Validation, Formal analysis, Writing – review &amp; editing. Band gap ; Density functional theory ; Bulk modulus ; Plane wave ; Electronic structure ; Electronic band structure ; Stability (learning theory) ; Local-density approximation ; Ultraviolet Heusler alloys: electronic and magnetic properties ; Machine Learning in Materials Science ; Chemical and Physical Properties of Materials
Authors: Julian Ignacio Lopez | Hegang Zhi | Yang SongTao | Jiushi Ma | Jing Tang
Source: Journal of materials research/Pratt's guide to venture capital sources (article, 2025-10-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Cellulose ionic conductors for sustainable ion transport in next-generation electrochemical devices Abstract Cellulose-derived ionic conductors (CICs) are emerging as sustainable alternatives to conventional ion-conducting materials in electrochemical devices. This review highlights recent progress in the synthesis, functionalization, and application of CICs, focusing on cellulose nanofibers (CNF), cellulose nanocrystals (CNC), and bacterial nanocellulose (BNC). Nanocellulose materials offer unique advantages, including high surface area, tunable morphology, mechanical robustness, and environmental compatibility, making them ideal candidates for sensing and energy storage platforms. Ion transport mechanisms in solid and quasi-solid systems are discussed concerning electrostatic interactions, hydration effects, and polymer dynamics. Representative CIC examples are presented in sensors, fuel cells, supercapacitors, and solid-state batteries to showcase performance and versatility. Key challenges, including ionic conductivity limitations, scalability, and testing standardization, are briefly outlined to provide context for future research directions. Overall, this review establishes CICs as a promising material class for next-generation sustainable electrochemical technologies. Graphical abstract Nanocellulose ; Cellulose ; Context (archaeology) ; Electrochemistry ; Electrical conductor ; Nanofiber ; Ionic bonding ; Sustainable energy ; Bacterial cellulose Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Advancements in Battery Materials
Authors: Sheng-Hsuan Hung | Zong-Rong Ye | Cheng Chen | An-Cheng Yang | Berlin Chen | Ming‐Kang Tsai
Source: ChemRxiv (preprint, 2025-06-18)
Field: Materials Science — Materials Chemistry

Feature-Driven Prediction of HOMO-LUMO Gaps in Transition Metal Complexes Using the SLEET Model: A SMILES-Based Transformer Framework A feature-driven model - SLEET built upon the early reported SchNet-bs-RAN framework, that combines the approaches of SchNet and the bondstep representation weighted by the reduced atom number, is reported for evaluating the molecular electronic structure properties of transition metal complexes (TMCs). Ligands were derived by segmenting purely two-dimensional SMILES representations, and metal-ligand interactions were modeled using a Transformer-like architecture to construct a property prediction framework that aligns closely with chemical knowledge. This approach effectively captures the characteristics of ligand field within TMCs. Consequently, the SLEET model delivers precise HOMO-LUMO gap predictions comparable to those achieved by three-dimensional information-based models, while also demonstrates strong performance in predicting the molecular-weight-independent electronic properties. Transformer ; HOMO/LUMO ; Representation (politics) ; Computer science ; Atom (system on chip) ; Ligand (biochemistry) ; Materials science ; Chemistry ; Chemical physics ; Molecule ; Engineering ; Electrical engineering ; Embedded system ; Organic chemistry ; Law Machine Learning in Materials Science ; Computational Drug Discovery Methods ; Chemistry and Chemical Engineering