jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Hamideh Hajloo | Hadis Bashiri
Source: Scientific Reports (article, 2025-04-28)
Field: Materials Science — Materials Chemistry

Theoretical insights in catalytic reduction of Cr(VI) using Pd/Fe nitrogen doped mesoporous carbon This study explored the kinetics of Cr(VI) conversion into Cr(III) by sodium formate on a nitrogen-doped magnetic mesoporous carbon material infused with Pd and Fe nanoparticles. This study provides the mechanism, kinetic parameters, and optimal conditions for Cr(VI) reduction by employing kinetic Monte Carlo simulations and response surface methodology. It has been proposed that Cr(OH)<sub>6</sub> is an intermediate in this reaction. The influences of various factors, such as the initial concentrations of sodium formate and dichromate, pH, and reaction time, on the reaction efficiency were also investigated. These results suggest that the ideal conditions for Cr(III) synthesis involve a synergy of low pH and dichromate levels, a heightened sodium formate concentration, and prolonged reaction periods. The optimal conditions for Cr(III) production on Pd/Fe-NMC surface are pH = 1.37, Reaction time = 161.30 min, Cr<sub>2</sub>O<sub>7</sub><sup>2-</sup> initial concentration = 8.3 × 10<sup>-4</sup> M, and HCOONa initial concentration = 1.02 M. Under the proposed optimal conditions, the Cr(VI) reduction efficiency of the Pd/Fe-NMC surface was 99.82%. Mesoporous material ; Catalysis ; Carbon fibers ; Nitrogen ; Doping ; Materials science ; Reduction (mathematics) ; Chemistry ; Chemical engineering ; Inorganic chemistry ; Biochemistry ; Composite number ; Organic chemistry ; Mathematics Catalytic Processes in Materials Science ; Adsorption and biosorption for pollutant removal ; Nanomaterials for catalytic reactions
Authors: Rohini R. Kadam | Deepashree D. Kamble | Aslam Khan | Dipak S. Bhandigare | Shamrao T. Disale | N. K. Chandan
Source: International Journal of Scientific Research in Science and Technology (review, 2025-05-15)
Field: Chemistry — Inorganic Chemistry

Recent Advances in the Synthesis, Characterization, and Applications of Copper-Based Metal-Organic Frameworks (Cu-MOFs): A Comprehensive Review Copper-based metal-organic frameworks (Cu-MOFs) have emerged as a class of highly versatile materials due to their tunable porosity, high surface area, and excellent catalytic, adsorption, and sensing capabilities. These hybrid materials, composed of copper metal centers and organic linkers, have gained significant attention for their applications in catalysis, gas storage, environmental remediation, drug delivery, and energy storage. The unique electronic properties of copper provide Cu-MOFs with distinct advantages over other metal-based MOFs, making them particularly attractive for a wide range of scientific and industrial applications. This review provides a comprehensive analysis of the recent advances in the synthesis, characterization, and applications of Cu-MOFs. Various synthesis strategies, including conventional methods such as solvothermal and hydrothermal synthesis, as well as emerging techniques like mechanochemical, microwave-assisted, and green synthesis approaches, are discussed in detail. Furthermore, post-synthetic modifications (PSM) and functionalization strategies are explored to highlight their role in enhancing Cu-MOF properties and performance. To gain a deeper understanding of their structural and functional attributes, this review outlines advanced characterization techniques, including X-ray diffraction (XRD), scanning electron microscopy (SEM), Fourier transform infrared spectroscopy (FTIR), and thermogravimetric analysis (TGA). These methods provide critical insights into the crystallinity, morphology, chemical composition, and thermal stability of Cu-MOFs. Moreover, the paper explores the diverse applications of Cu-MOFs, emphasizing their role in heterogeneous catalysis, CO₂ capture, gas separation, photocatalysis, drug delivery, biosensing, and energy conversion technologies. The challenges associated with Cu-MOFs, including stability concerns, scalability, and environmental implications, are also addressed, alongside potential future research directions aimed at overcoming these limitations. Overall, this review presents an in-depth perspective on the current state of Cu-MOF research, highlighting key advancements and future opportunities in material development and application. By integrating insights from recent studies, this work aims to serve as a valuable resource for researchers and professionals working in the field of metal-organic frameworks and related disciplines. Metal-organic framework ; Characterization (materials science) ; Copper ; Nanotechnology ; Materials science ; Chemistry ; Metallurgy ; Organic chemistry ; Adsorption Metal-Organic Frameworks: Synthesis and Applications ; X-ray Diffraction in Crystallography
Authors: Mohammad Alaghemandi
Source: Qeios (preprint, 2025-02-05)
Field: Materials Science — Materials Chemistry

Heat Transfer in Composite Materials: Mechanisms and Applications Understanding heat transfer in composite materials is essential for optimizing their performance in critical applications across industries such as aerospace, automotive, renewable energy, and construction. This review offers a comprehensive examination of the various heat transfer mechanisms within composite materials and explores how these processes, spanning different length and time scales, are influenced by the materials’ composition and structure. Both traditional and advanced analytical and numerical modeling techniques are explored, emphasizing their importance in predicting and optimizing thermal behavior across these scales. Furthermore, the review evaluates current experimental methods for measuring thermal properties, discussing their limitations and potential areas for enhancement. Significant attention is devoted to the practical applications of composite materials, from thermal management in electronic devices to heat-resistant components in aerospace engineering. Recent innovations, such as the integration of phase change materials and the development of nano-enhanced composites, are assessed for their potential to transform heat transfer capabilities. Ongoing challenges are addressed, and future research directions are outlined, highlighting the need for advancements in material science and engineering to meet emerging demands. This review aims to bridge the gap between fundamental research and practical applications, providing a comprehensive understanding of heat transfer in composite materials that is both rooted in current science and driven by future possibilities. Composite number ; Materials science ; Heat transfer ; Composite material ; Mechanics ; Physics Thermal properties of materials ; Heat Transfer and Optimization ; Nanofluid Flow and Heat Transfer
Authors: Yuqing Zhang | Yajie Zhang | Tianmeng He | Hao Wang | Shubin Zhang | Jinpeng Wang | Xiaoyi Xue | Yanrong Liu | Biaohua Chen
Source: Molecules (review, 2025-05-14)
Field: Materials Science — Materials Chemistry

Advances in Superlattice Hydrogen Storage Alloys: Preparation Method, Phase Structure Modulation, and Hydrogen Storage Performance Superlattice hydrogen storage alloys have attracted much attention due to their high capacity, excellent cyclic stability, and moderate operating conditions. This review, focusing on journal articles published between 2020 and 2025, comprehensively covers the impacts of doping with different rare-earth elements and the substitution of different elements on superlattice hydrogen storage alloys and details the influence mechanisms of different preparation methods, such as arc melting and powder metallurgy, on the phase structure of alloys. A thorough analysis is conducted on how rare-earth element doping alters the crystal structure, lattice parameters, and phase stability of alloys, thereby affecting their hydrogen storage performance. Meanwhile, the differences in the effects of different substituting elements at various substitution sites on the phase structure and hydrogen storage performance of alloys are explored, and the regular patterns and influencing factors are summarized. This review provides a new perspective for the design and development of high-performance superlattice hydrogen storage alloys and is expected to contribute to the long-term and sustainable development of clean hydrogen energy. Hydrogen storage ; Superlattice ; Materials science ; Hydrogen ; Doping ; Nanotechnology ; Metallurgy ; Chemistry ; Optoelectronics ; Alloy Hydrogen Storage and Materials ; Ammonia Synthesis and Nitrogen Reduction ; MXene and MAX Phase Materials
Authors: Theodore Azemtsop Manfo | Monika Srivastava | Sandeep Kumar | Muhd Zu Azhan Yahya | Tarun Yadav | S.N.F. Yusuf
Source: Macromolecular Symposia (article, 2025-02-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ionic Liquid Mixed Polymer Electrolyte for Supercapacitor Abstract In present paper the authors targeted to present the recent Ionic Liquids doped polymer electrolyte and tested its electrochemical, thermal, and physicochemical properties, which are decisive for Electrochemical devices. Ionic Liquids can also be considered designer solvents to substitute the more flammable organic carbonates and enhance the green credentials and performance of renewable energy storage devices mainly Supercapacitor and Lithium Ioin Battery. This review presents the recent Ionic Liquids doped electrolyte electrochemical, thermal, and physicochemical properties, which are decisive for supercapacitors and lithium‐ion batteries. Ionic Liquids can also be considered designer solvents to substitute the more flammable organic carbonates and enhance the green credentials and performance of renewable energy storage devices like Supercapacitor, Batteries. Electrolyte ; Supercapacitor ; Ionic liquid ; Polymer ; Materials science ; Polymer electrolytes ; Ionic bonding ; Chemical engineering ; Ionic conductivity ; Polymer chemistry ; Electrochemistry ; Chemistry ; Ion ; Electrode ; Organic chemistry ; Composite material ; Physical chemistry Supercapacitor Materials and Fabrication ; Advanced Battery Materials and Technologies ; Conducting polymers and applications
Authors: Zhen Zhang | Wenxiu Lv | Maosheng Li | Yanchao Wang | Xianhong Wang | Youhua Tao
Source: Nature Communications (article, 2025-05-19)
Field: Materials Science — Biomaterials

On-demand, readily degradable Poly-2,3-dihydrofuran enabled by anion-binding catalytic copolymerization Copolymerization with cleavable comonomers is a versatile approach to generate vinyl polymer with viable end-of-life options such as biodegradability. Nevertheless, such a strategy is ineffective in producing readily degradable 2, 3-dihydrofuran (DHF) copolymer with high-molecular-weight (>200 kDa). The latter is a strong and biorenewable thermoplastic that eluded efficient cationic copolymerization synthesis. Here, we show that an anion-binding catalyst seleno-cyclodiphosph(V)azanes enable the efficient cationic copolymerization with cyclic acetals by reversibly activating both different dormant species to achieve both high living chain-end retention and high-molecular-weight. This method leads to incorporating low density of individual in-chain acetal sequences in PDHF chains with high-molecular-weight (up to 314 kDa), imparting on-demand hydrolytic degradability while without sacrificing the thermomechanical, optical, and barrier properties of the native material. The proposed approach can be easily adapted to existing cationic polymerization to synthesize readily degradable polymers with tailored properties while addressing environmental sustainability requirements. Copolymer ; Catalysis ; Chemistry ; Combinatorial chemistry ; Polymer chemistry ; Biochemistry ; Organic chemistry ; Polymer biodegradable polymer synthesis and properties ; Advanced Polymer Synthesis and Characterization ; Polymer crystallization and properties
Authors: Simon De Langhe | Parviz Yazdani | Soroush Zareghorbaei | Hilde Poelman | Maxime Delaey | Lukas C. Buelens | Spyridon Fragkiskatos | Joris Thybaut | Kevin M. Van Geem
Source: Industrial & Engineering Chemistry Research (article, 2025-03-19)
Field: Materials Science — Materials Chemistry

Methane Pyrolysis over Ordered Mesoporous Carbons and Carbon Blacks: Catalyst Design and Impact of Carbon Deposition Thermocatalytic decomposition of methane (TCDM) is a promising technology that can produce low-cost, low-emission hydrogen (H2) by the decomposition of methane into H2 and value-added solid carbon. Catalyst deactivation concerns caused by coking, particularly prevalent in metal-based catalysts, can be alleviated using a carbon catalyst. Innovative ordered mesoporous carbons (CMK8, CMK9, and SMC2) have been synthesized via templating techniques and benchmarked for methane pyrolysis alongside various commercially available carbon blacks in a fixed-bed reactor to improve the catalytic performance. SMC2 combined a large specific surface area (SSA) of 1234.3 m2 gcat,o–1 and pore volume of 2.6 cm3 gcat,o–1. The impact of carbon depositions on catalytic performance has been analyzed by assessing activity-property relations of fresh and spent catalysts, supported by N2-physisorption, X-ray photoelectron spectroscopy, Raman spectroscopy, bright-field scanning transmission electron microscopy (BF-STEM) imaging, and CHN/O analysis. SMC2 showed a higher initial space-time yield (62 μmol H2 gcat,o–1 s–1) and H2 selectivity (97%) than carbon black pearls 2000 and sustained activity (30 μmol H2 gcat,o–1 s–1) for 3 h. After 180 min of reaction, the carbon yield reached 2.31 gcarbon gcat,o–1. The high initial activity was attributed to a large external SSA, high oxygen content, low micro- to mesoporous surface ratio, surface defects, and a high fraction of graphene edge carbons. Pronounced stability is found for materials with a large final SSA and pore volume, allowing carbon to be deposited over a longer period. This work enables descriptor-based catalyst optimization to enhance the initial space-time yield and long-term stability of carbon catalysts for TCDM, advancing their suitability for industrial-scale H2 production. Pyrolysis ; Methane ; Carbon fibers ; Mesoporous material ; Catalysis ; Chemical engineering ; Deposition (geology) ; Materials science ; Carbon black ; Chemistry ; Organic chemistry ; Composite material ; Composite number ; Geology Catalytic Processes in Materials Science ; Catalysis and Oxidation Reactions ; Zeolite Catalysis and Synthesis
Authors: Chuanwei Zhi | Jian Song | Junxin Chen | Hong Liu | Jin Hu | Zhiyuan Tian | Wai‐Yeung Wong | Feng Yan
Source: Advanced Functional Materials (article, 2025-12-01)
Field: Materials Science — Polymers and Plastics

Emerging Gel‐Based Organic Electrochemical Transistors: Device Design, Engineering, and Applications Abstract Organic electrochemical transistors (OECTs) are increasingly recognized as high‐performance, flexible platforms for bioelectronics, owing to their ultra‐low voltage operation, high transconductance, and biocompatibility. The integration of gels, such as hydrogels and ionogels, with robust 3D polymer networks has progressed from traditional solid‐state electrolytes to functional gate and semiconducting gel channels, with mobility exceeding 1 cm 2 V −1 s −1 , transconductance over 80 mS, and stretchability surpassing 100%. This enables the development of inherently flexible, stretchable OECTs with mechanical resilience, high transconductance, and dynamic functionality. Despite the significant progress, challenges remain in understanding hydrogel properties and interfaces for synergistic optimization of device performance and scaling up fabrication. This review provides a systematic overview of gel‐based OECTs, and discusses the gel design strategies with their performance trade‐offs. Hydrogels and ionogels are then compared across various device components, highlighting their gel optimization and different strengths. Significant device engineering strategies for optimizing gel‐based OECTs, such as material enhancements and structural innovations, are discussed, alongside emerging applications in wearable health monitoring, bioelectronic medicine, biomimetic electronics, and environmental sensing. The review concludes by summarizing the current research landscape, identifying persistent challenges, and outlining potential solutions for the development of gel‐based OECTs. Self-healing hydrogels ; Wearable technology ; Electrochemistry ; Electrolyte ; Wearable computer ; Transistor ; Polymer ; Design elements and principles Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Covalent Organic Framework Applications
Authors: Tigran Simonian | Ahin Roy | Akash Bajaj | Rui Dong | Lei Zheng | Zdeněk Sofer | Stefano Sanvito | Valeria Nicolosi
Source: npj 2D Materials and Applications (article, 2025-06-06)
Field: Materials Science — Materials Chemistry

Elucidating the role of stacking faults in TlGaSe2 on its thermoelectric properties Thermoelectric materials are of great interest for heat energy harvesting applications. One such promising material is TlGaSe<sub>2</sub>, a 2D-layered, <i>p</i>-type semiconducting ternary chalcogenide. Recent reports show it can be processed as a thin film, opening the door for large-scale commercialization. However, TlGaSe<sub>2</sub> is prone to stacking faults along the [001] stacking direction and their role in its thermoelectric properties has not yet been understood. Herein, TlGaSe<sub>2</sub> is investigated via (scanning) transmission electron microscopy and first-principles calculations. Stacking faults are found to be present throughout the material, as density functional theory calculations reveal a low stacking fault energy of ~12 mJ m<sup>-2</sup>. Electron transport calculations show an enhancement of thermoelectric power factors when stacking faults are present. This implies the presence of stacking faults is key to the material's excellent thermoelectric properties along the [001] stacking direction, which can be further enhanced by doping the material to carrier concentrations of ~10<sup>19 </sup>cm<sup>-3</sup>. Stacking ; Materials science ; Thermoelectric effect ; Thermoelectric materials ; Chalcogenide ; Density functional theory ; Doping ; Seebeck coefficient ; Ternary operation ; Stacking fault ; Condensed matter physics ; Stacking-fault energy ; Optoelectronics ; Nanotechnology ; Thermal conductivity ; Composite material ; Chemistry ; Computational chemistry ; Microstructure ; Thermodynamics ; Computer science ; Physics Advanced Thermoelectric Materials and Devices ; Solid-state spectroscopy and crystallography ; Thermal Expansion and Ionic Conductivity
Authors: Ke-Wei Chen | Cuizhen Wang | Hsu-Nan Huang | Xing Wu | Jianan Chen | Jian‐Tai Qiu | Kin Kuan HOI | Tianyu Sun | Jian‐bo Wang | Yun‐Dong Wu
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-01-14)
Field: Materials Science — Materials Chemistry

A <i>De Novo</i> Design Strategy to Convert FAcD from Dimer to Active Monomer Abstract Enzymes largely exist in various oligomeric states, but monomeric enzymes are more conducive to industrial applications. Converting an oligomeric enzyme into an active monomer is a significant challenge. In this study, we present a de novo design strategy to convert fluoroacetate dehalogenase (FAcD) from its native dimeric form to an active monomer. Using the AI-based method ProteinMPNN, we identified critical protein-protein interaction (PPI) sites at the dimer interface. ArDCA, another AI tool, was employed to pinpoint catalytic hotspots. Six mutants, Mu1-Mu6 , were designed. Molecular dynamics (MD) simulations, coupled with mass spectrometry, confirmed that these mutants form stable monomers. The pre-reaction state (PRS) model predicted that three of these mutants exhibited catalytic activity. In particular, Mu5 with 11 mutations from the wild-type, was predicted to have high catalytic activity, and was subsequently confirmed by kinetics experiment, with a k cat of 672.2 min -1 and a T 50 30 &gt; 100 °C, comparable to the wild-type enzyme ( k cat = 676.3 min -1 , T 50 30 = 84 °C). Notably, the Y149M mutation increased catalytic activity nearly forty-fold, demonstrating the effectiveness of our design strategy. Dimer ; Monomer ; Chemistry ; Enzyme ; Active site ; Mutant ; Enzyme kinetics ; Stereochemistry ; Protein engineering ; Kinetics ; Catalysis ; Molecular dynamics ; Biochemistry ; Combinatorial chemistry ; Computational chemistry ; Organic chemistry ; Polymer ; Gene Enzyme Structure and Function ; Protein Structure and Dynamics ; Biochemical and Molecular Research
Authors: Aneesh Koyappayil | Gopi Karuppaiah | Sachin Ganpat Chavan | Anna Go | Hyung Chul Kim | Min‐Ho Lee
Source: Sensors & Diagnostics (article, 2025-11-10)
Field: Chemistry — Spectroscopy

Emerging trends in aerogel technology for sensing and biosensing applications Aerogels for sensing and biosensing applications. Biosensor ; Aerogel ; Nanosensor ; Optical sensing Aerogels and thermal insulation ; Surface Modification and Superhydrophobicity ; Transition Metal Oxide Nanomaterials
Authors: Kexin Ding | Huiming Ning | Hanqiang Liu | Xinbin Zhang | Yinan Zhao | Shaohua Zhang
Source: Zeitschrift für anorganische und allgemeine Chemie (article, 2025-05-05)
Field: Chemistry — Organic Chemistry

Preparation, Properties, and Applications of Eutectogels Gel materials can be prepared from a variety of solvents, such as water, organic solvents, and ionic liquids (ILs). Recently, the deep eutectic solvents (DESs) are more broadly used in terms of “green” and multiperformance. Eutectogels can be formed by specific interactions between single or multiple DESs and gel factors. As a new type of gel materials with broad application prospects, such as in functional soft materials, sensors, energy storage, and biomedical fields, eutectogels have attracted considerable attention from the scientific community in recent years. This article systematically reviews the current research status of eutectogels. The preparation methods of DESs and eutectogels and the properties of eutectogels are described. Eutectogels’ excellent properties, including good thermal stability, mechanical strength, ionic conductivity, sensing properties, and biocompatibility, are highlighted. In addition, this review analyzes the applications of eutectogels in smart sensors, electrolyte materials, adsorbent materials, drug delivery, and wound dressings. Finally, the future research direction of eutectogels is envisioned, and suggestions are made to further optimize the properties starting from DESs, to expand the application areas, and to strengthen the basic theoretical research. Computer science ; Materials science Surfactants and Colloidal Systems ; Hydrogels: synthesis, properties, applications ; Photochemistry and Electron Transfer Studies