jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: B Srinivas.
Source:  (review, 2025-01-01)
Field: Materials Science — Ceramics and Composites

Oxy-haloborate glasses: A Comprehensive Review Oxy-haloborate glasses constitute a distinct category of borate-based materials that incorporate halide ions into the borate network alongside oxygen. This review outlines the structural, thermal, and optical characteristics of these glasses, emphasizing how the inclusion of halogens such as fluorine, chlorine, bromine, or iodine alters the glass matrix. The interaction between halide and oxide constituents leads to unique modifications in glass properties, including enhanced ionic conductivity, modified refractive indices, and improved radiation sensitivity. The paper summarizes various synthesis routes, compositional dependencies, and the influence of different modifiers and dopants. Additionally, it explores potential applications in photonics, solid-state batteries, and luminescent devices. Current trends, research challenges, and prospects for further material optimization are also discussed, aiming to provide a cohesive understanding of the development and potential of oxy-haloborate glasses.. Materials science Glass properties and applications ; Pigment Synthesis and Properties
Authors: Sandra Lepak-Kuc | Agnieszka Łękawa-Raus | Małgorzata Jakubowska | Krzysztof Kozioł
Source: Nanotechnology Science and Applications (article, 2025-09-01)
Field: Materials Science — Materials Chemistry

Alternative Metallocenes in Floating Catalyst-CVD: Synthesis of Novel Carbon Nanostructures These results highlight the ability of nonferrous metallocenes to direct the growth of unconventional carbon nanostructures. The findings suggest new possibilities for tailoring nanocarbon morphology through catalyst selection, particularly for applications requiring high surface area or chemical functionality. Catalysis ; Nanostructure ; Carbon fibers ; Morphology (biology) ; Surface modification Carbon Nanotubes in Composites ; Graphene research and applications ; Diamond and Carbon-based Materials Research
Authors: Zhenxuan Ma | Jia‐Guang Zheng | Meiling Lv | Chuanyue Li | Chih-Hao Wu | Panpan Zhou | Chao Su | Lei Ge
Source: Rare Metals (article, 2025-12-24)
Field: Materials Science — Materials Chemistry

Nitrogen Anchoring Effect Triggering Improved Reversible Hydrogen Storage of Mg(BH <sub>4</sub> ) <sub>2</sub> ABSTRACT This research uncovered the influence of nitrogen‐doped MXene Ti 3 CN on the reversible hydrogen storage properties of Mg(BH 4 ) 2 . The Mg(BH 4 ) 2 ‐20Ti 3 CN composite began releasing hydrogen at a temperature of 80°C. In addition, the composite discharged over 8.8 wt% hydrogen at a comparatively lower temperature of 270°C, whereas the pure Mg(BH 4 ) 2 emitted merely 5.9 wt% hydrogen under identical circumstances, which exhibited remarkably enhanced dehydrogenation kinetics. Furthermore, upon completion of four cycles, Mg(BH 4 ) 2 ‐20Ti 3 CN retained a reversible hydrogen storage capacity of 4.5 wt%, representing an 80% improvement over the undoped Mg(BH 4 ) 2 . In the course of the dehydrogenation phase, the boron atoms in Mg(BH 4 ) 2 were anchored by nitrogen atoms in Ti 3 CN to form B‐N bonds, which helped suppress the formation of MgB 12 H 12 . During the subsequent rehydrogenation process, the B‐N bonds broke, and the boron atoms reparticipated in the reversible transformation into [BH 4 ] − clusters. Meanwhile, the formation of Ti 0 by the reaction of Mg(BH 4 ) 2 with Ti 3 CN weakened the B‐H bond energy, and the layered structure provided an effective way for hydrogen spillover. These factors collectively improved the reversible hydrogen storage capabilities of Mg(BH 4 ) 2 . Dehydrogenation ; Hydrogen storage ; Hydrogen ; Boron ; Nitrogen ; Composite number Hydrogen Storage and Materials ; Boron and Carbon Nanomaterials Research ; Superconductivity in MgB2 and Alloys
Authors: Alena A. Mitina | E. E. Yakimov | M. A. Knyazev | Victor I. Korotitsky | A. N. Red’kin
Source: Preprints.org (preprint, 2025-07-22)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Binder-Free Fe&lt;sub&gt;2&lt;/sub&gt;O&lt;sub&gt;3&lt;/sub&gt;/MWCNT/Al Electrodes for Supercapacitors In this work, a method has been developed for the to prepare a Fe2O3/MWCNT/Al composite electrode without the use of a binder. The synthesis of the compo-site material directly on conductive substrates allows to obtain ready-made supercapacitor elec-trodes characterised by high values of specific capacity as well as resistance to numerous charge/discharge cycles. The use of an array of multi-walled carbon nanotubes (MWCNTs) as a conductive base for the synthesis of iron oxide allows the production of a composite material that combines the positive properties of both materials. The Fe2O3/MWCNT/Al composite was formed by electrochemical oxidation of the MWCNT/Al material in a mixture of 0.1 M aqueous solution of Fe(NH4)2(SO4)2 ( iron ammonium sulfate) and 0.08 M CH3COONa (sodium acetate) in a 1:1 ratio. The proposed approaches to fabricate composite electrodes provide excellent performance characteristics: excellent cyclic stabil-ity and high response time. For the first time, the Fe2O3/MWCNT/Al composite was obtained by electrochemical oxidation of Fe2+ on the surface of MWCNTs grown directly on aluminum foil. The specific capacitance of the obtained composite material reaches 175 F/g at a scanning rate of 100 mV/s. The capacity loss during cyclic measurements does not exceed 25% after 10,000 charge/discharge cycles. Supercapacitor ; Materials science ; Electrode ; Nanotechnology ; Chemical engineering ; Chemistry ; Electrochemistry ; Physical chemistry ; Engineering Supercapacitor Materials and Fabrication ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Truc Nguyen | Nguyen Vo Anh Duy | Duong Trong Nhan | Tran Thi Nhu Bang | Nguyen Truong Long | Yoshiyuki Kawazoe | Minh Triết Đặng
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Site-specific lithium adsorption and directional ion transport in Ti <sub>2</sub> CO <sub>2</sub> MXenes: insights from nuclear magnetic resonance and climbing-image nudged elastic band calculations The development of advanced anode materials is critical for improving the performance of lithium-ion batteries. Ti<sub>2</sub>CO<sub>2</sub> MXene, with its metallic conductivity and rich surface chemistry, has emerged as a promising candidate; however, the fundamental processes of lithium adsorption and diffusion remain insufficiently understood. In this work, we employ first-principles calculations combined with nuclear magnetic resonance (NMR) analysis and climbing-image nudged elastic band (NEB) simulations to investigate the lithiation mechanism of Ti<sub>2</sub>CO<sub>2</sub>. NMR shielding tensors reveal the evolution of local electronic environments, from anisotropic Ti-O-Li interactions at low lithium coverage to delocalized charge redistribution at higher lithiation, thereby stabilizing adsorption sites. NEB simulations further identify anisotropic diffusion pathways, with a dominant low-barrier channel (0.09-0.24 eV) that remains active even under high loading. These results demonstrate that Ti<sub>2</sub>CO<sub>2</sub> provides both structural resilience and electronic conductivity, highlighting its potential as an efficient host material for next-generation lithium-ion batteries. Delocalized electron ; Lithium (medication) ; Adsorption ; Anisotropy ; Electromagnetic shielding ; Anode ; Redistribution (election) ; Diffusion MXene and MAX Phase Materials ; Advancements in Battery Materials ; Graphene research and applications
Authors: Xuelei Yan | Yuwei Wang | Yang Cai | Hafiz Muhammad Adeel Sharif | Adeel Sharif | Linxiao Hou | Chenghong Hu | Zhixuan Zhao | Changping Li
Source: Nano Research (article, 2025-07-02)
Field: Materials Science — Materials Chemistry

MXene-based single-atom catalysts: Synergistic interfaces and rational design for CO <sub>2</sub> electrocatalytic reduction The electrochemical CO<sub>2</sub> reduction reaction (CO<sub>2</sub>RR) represents a pivotal strategy for climate change mitigation and carbon neutrality by converting CO<sub>2</sub> into value-added chemicals under mild conditions. MXene-based single-atom catalysts (SACs) have emerged as promising systems for CO<sub>2</sub>RR, synergistically integrating MXene's tunable 2D architecture with atomic dispersion of active sites to achieve exceptional activity, selectivity, and stability. Thus, a timely review of the recent advances is necessary to inspire further research. This review systematically summarizes the anchoring mechanisms of single atoms on MXene substrates, focusing on the principal products generated by MXene-based single-atom catalysts in CO<sub>2</sub> reduction reactions and the critical factors governing product selectivity. This review outlines the main strategies for optimizing MXene to enhance the performance of MXene-based SACs. Finally, conclusions and perspectives about MXene-based SACs for CO<sub>2</sub>RR are presented. This review underscores the potential of MXene-based SACs and provides a roadmap for their future development, aiming to bridge the gap between fundamental research and industrial application in CO<sub>2</sub>RR technologies. Catalysis ; Rational design ; Reduction (mathematics) ; Atom (system on chip) ; Electrocatalyst ; Materials science ; Nanotechnology ; Chemistry ; Chemical engineering ; Electrochemistry ; Electrode ; Physical chemistry ; Computer science ; Embedded system ; Engineering ; Organic chemistry ; Mathematics MXene and MAX Phase Materials ; Ammonia Synthesis and Nitrogen Reduction ; Electrocatalysts for Energy Conversion
Authors: Jelle Jamoul | Sambhu Radhakrishnan | Maarten Houlleberghs | C. Vinod Chandran | Aline Vits | Pasquinel Weckx | Sam Smet | Daniel Arenas Esteban | Sara Bals | Johan A. Martens | Eric Breynaert
Source: Molecules (article, 2025-01-08)
Field: Materials Science — Materials Chemistry

Synthesis and Advanced NMR Characterization of Ordered 3D Reticular Materials with PolySilicate Nodes and Hydrophobic OrganoSilicone Linkers This work describes the synthesis of ordered 3D siloxane-silsesquioxane reticular materials with silicate D4R cubes (Si<sub>8</sub>O<sub>20</sub><sup>8-</sup>), harvested from a sacrificial tetrabutylammonium cyclosilicate hydrate (TBA-CySH) precursor, interlinked with octyl and dicyclopentyl (Cp<sub>2</sub>) hydrocarbon functionalities in a one-step synthesis with organodichlorosilanes. Advanced solid-state NMR spectroscopy allowed us to unravel the molecular order of the nodes and their interconnection by the silicone linkers. In the case of octyl-methyl silicone linkers, changing the silane-to-silicate ratio in the synthesis allowed for tuning the length of the linker between the nodes. With dicyclopentyl linkers, the addition of dimethyldichlorosilane was essential to enable the formation of a reticular network. The resulting materials contained mixed, dimeric silicone linkers, i.e., Si<sub>8</sub>-O-Si(Me<sub>2</sub>)-O-Si(Cp<sub>2</sub>)-O-Si<sub>8</sub>. Silsesquioxane ; Siloxane ; Silane ; Silicone oil ; Silicone ; Materials science ; Chemistry ; Polymer chemistry ; Chemical engineering ; Organic chemistry ; Polymer Silicone and Siloxane Chemistry ; Synthesis and characterization of novel inorganic/organometallic compounds ; Chemical Synthesis and Characterization
Authors: Ranim Saker | Géza Regdon | Krisztina Ludasi | Tamás Sovány
Source: Pharmaceutics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Quality by Design-Based Methodology for Development of Titanate Nanotubes Specified for Pharmaceutical Applications Based on Risk Assessment and Artificial Neural Network Modeling To the best of our knowledge, this is the first article using the QbD approach to suggest a systematic method for the purpose of upgrading TNT use to the pharmaceutical domain. Quality by Design ; Nanotechnology ; Computer science ; Nanocarriers ; Pareto chart ; Quality (philosophy) ; Nanotube ; Drug delivery ; Materials science ; Engineering ; Pareto principle ; Operations management Nanoparticles: synthesis and applications ; Chemistry and Chemical Engineering ; TiO2 Photocatalysis and Solar Cells
Authors: Jing Wei | Liying Ren
Source: Preprints.org (preprint, 2025-08-05)
Field: Chemistry — Inorganic Chemistry

Construction of TiO₂/LDHs Heterostructures with Interface Band Modulation and High-Efficiency Photodegradation of Methylene Blue TiO2/LDHs composites were synthesized in different proportions using the co-precipitation method. Their structural characteristics, morphological characteristics and spectral responses were characterized by means of X-ray diffraction (XRD), raman spectra, scanning electron microscopy (SEM), transmission electron microscopy (TEM), and UV-vis diffuse reflectance spectroscopy. The photocatalytic performance of TiO2/LDHs were tested with the degradation of methylene blue. The photocatalytic light source selected is simulated sunlight (300-watt xenon lamp). Experimental results demonstrate that constructing a robust heterojunction through precise interface band alignment significantly suppresses photogenerated electron-hole recombination. Controlled charge transfer pathways at the interface further enhance photocatalytic degradation efficiency. Among the tested catalysts, AT11 (Al:Ti=1:1, molar ratio ) exhibits the highest photocatalytic activity, degrading 98.2% of methylene blue within 70 minutes under simulated solar irradiation. The degradation process follows first-order kinetics and maintains stable performance over four reuse cycles. Radical trapping experiments identify h⁺ and ·OH as the dominant active species responsible for dye degradation. This TiO₂/LDHs heterostructure significantly enhances TiO₂’s photocatalytic efficiency, enabling efficient solar energy utilization. Photodegradation ; Methylene blue ; Heterojunction ; Interface (matter) ; Modulation (music) ; Photocatalysis ; Materials science ; Photochemistry ; Optoelectronics ; Chemistry ; Contact angle ; Catalysis ; Composite material ; Physics ; Organic chemistry Pigment Synthesis and Properties
Authors: Ayush Jain | Rampi Ramprasad
Source: ArXiv.org (preprint, 2025-04-24)
Field: Materials Science — Materials Chemistry

polyGen: A Learning Framework for Atomic-level Polymer Structure Generation Synthetic polymeric materials underpin fundamental technologies in the energy, electronics, consumer goods, and medical sectors, yet their development still suffers from prolonged design timelines. Although polymer informatics tools have supported speedup, polymer simulation protocols continue to face significant challenges in the on-demand generation of realistic 3D atomic structures that respect conformational diversity. Generative algorithms for 3D structures of inorganic crystals, bio-polymers, and small molecules exist, but have not addressed synthetic polymers because of challenges in representation and dataset constraints. In this work, we introduce polyGen, the first generative model designed specifically for polymer structures from minimal inputs such as the repeat unit chemistry alone. polyGen combines graph-based encodings with a latent diffusion transformer using positional biased attention for realistic conformation generation. Given the limited dataset of 3,855 DFT-optimized polymer structures, we incorporate joint training with small molecule data to enhance generation quality. We also establish structure matching criteria to benchmark our approach on this novel problem. polyGen overcomes the limitations of traditional crystal structure prediction methods for polymers, successfully generating realistic and diverse linear and branched conformations, with promising performance even on challenging large repeat units. As the first atomic-level proof-of-concept capturing intrinsic polymer flexibility, it marks a new capability in material structure generation. Polymer ; Representation (politics) ; Benchmark (surveying) ; Generative grammar ; Generative model ; Matching (statistics) ; Face (sociological concept) Machine Learning in Materials Science ; Innovative Microfluidic and Catalytic Techniques Innovation
Authors: Hailiang Liao | Linqu Luo | Y. Wang | Wentao Shan | Yu‐Ying Yang | Joel Luke | A. Marsh | Tania Cecilia Hidalgo Castillo | Adel Hama | Hendrik Faber | Xabier Rodríguez‐Martínez | Jaime Martín | Achilleas Savva | Thomas D. Anthopoulos | Sahika Inal | Martin Heeney
Source: Advanced Materials (article, 2025-12-26)
Field: Materials Science — Polymers and Plastics

Tunable Stability and Performance of Fused Thienothiophene Based Polymers for Organic Electrochemical Transistors and Artificial Synapse Based on A Side Chain Reorganization Strategy We report a series of novel polymeric mixed ionic-electronic conductors based upon the incorporation of fused thieno[3,2-b]thiophene and bithiophene with isomeric sidechains. The enhanced rigidity in the polymer backbone facilitated the formation of stabilized bipolarons, while the reorganized ethylene glycol side chains not only maintained the polymer's hydrophilicity but also unexpectedly enhanced the crystallinity of the polymer film. This design strategy led to the development of 4gTT-2gT, a high-performance and stable organic mixed ionic-electronic conductor. The polymer exhibited a maximum µC* of 729 F V<sup>-1</sup> cm<sup>-1</sup> s<sup>-1</sup>, one of the highest values among low-threshold voltage polythiophene derivatives, while demonstrating excellent operational stability, retaining 99% of its maximum current after 1-h device switching cycles and 94% after 9-h at lower bias. We implemented the material in OECT-based artificial synapses, which maintained functionality under a large temperature range (23-373 K). These combined properties establish 4gTT-2gT as a prime candidate for next-generation mixed conductor devices. Side chain ; Polythiophene ; Polymer ; Ethylene glycol ; Crystallinity ; Thiophene ; Conductive polymer ; Electrical conductor Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Organic and Molecular Conductors Research
Authors: Independent Researcher, Nigeria | Sadat Itohan Ihwughwavwe | Gloria Siwe Usiagu
Source: Engineering and Technology Journal (article, 2025-09-16)
Field: Materials Science — Polymers and Plastics

A Theoretical Framework for Sustainable Recycling of Polyurethane Foam Waste in Industrial Applications. The sustainable recycling of polyurethane foam (PUF) waste has emerged as a critical challenge due to its widespread industrial use and environmental impact. This study proposes a theoretical framework for the sustainable recycling of PUF waste, integrating material science, engineering processes, and environmental considerations. The framework aims to address the increasing accumulation of PUF waste by optimizing recycling methodologies to enhance efficiency, reduce costs, and minimize environmental harm. Key components of the framework include chemical recycling, mechanical recycling, and thermochemical approaches. Chemical recycling processes, such as glycolysis, hydrolysis, and aminolysis, are evaluated for their effectiveness in breaking down PUF into valuable raw materials. Mechanical recycling, involving shredding and reprocessing, is assessed for its feasibility in producing secondary applications while maintaining material integrity. Additionally, thermochemical methods, including pyrolysis and gasification, are analyzed for their potential to convert PUF waste into energy and chemical feedstocks. The framework incorporates life cycle assessment (LCA) to evaluate the environmental impacts of various recycling techniques, providing insights into energy consumption, greenhouse gas emissions, and resource efficiency. Furthermore, it highlights the importance of integrating renewable energy sources into recycling operations to enhance sustainability. The role of industrial symbiosis, where PUF waste from one process serves as input for another, is emphasized as a pathway to achieve circular economy objectives. Experimental validation of the framework is conducted using advanced characterization techniques such as spectroscopy, thermal analysis, and mechanical testing to assess the quality and usability of recycled materials. The findings reveal that combining chemical and thermochemical methods with energy recovery and industrial symbiosis can significantly enhance recycling efficiency and sustainability. This theoretical framework provides a structured approach to sustainable PUF waste management, offering industries actionable strategies to reduce waste, lower costs, and align with environmental regulations. Its implementation has the potential to transform waste management practices, contributing to a more sustainable industrial ecosystem. Renewable energy ; Raw material ; Circular economy ; Life-cycle assessment ; Greenhouse gas ; Process (computing) ; Renewable resource ; Waste recycling ; Environmental impact assessment ; Sustainability Polymer composites and self-healing
Authors: Cheuk Hin Ho | Christoph Ortner | Yangshuai Wang
Source: Research Square (preprint, 2025-11-14)
Field: Materials Science — Materials Chemistry

Flexible Uncertainty Calibration for Machine-Learned Interatomic Potentials Parameterized complexity ; Calibration ; Uncertainty quantification ; Quantile ; Baseline (sea) ; Adaptability ; Interatomic potential Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; Inorganic Chemistry and Materials
Authors: Aurélien Galibert-Guijarro | Adel Noon | Joumana Toufaily | Tayssir Hamieh | Eric Besson | Stéphane Gastaldi | Jacques Lalevée | Laurence Feray
Source: Molecules (article, 2025-01-11)
Field: Chemistry — Organic Chemistry

Furan-Indole-Chromenone-Based Organic Photocatalyst for α-Arylation of Enol Acetate and Free Radical Polymerization Under LED Irradiation In this study we report on the efficiency of a furane-indole-chromenone-based organic derivative (<b>FIC</b>) as a photocatalyst in the α-arylation of enol acetate upon LED irradiation at 405 nm, and as a photoinitiator/photocatalyst in the free radical polymerization of an acrylate group in the presence of <i>bis</i>-(4-<i>tert</i>-butylphenyl)iodonium hexafluorophosphate (Iod) as an additive, or in the presence of both Iod and ethyl-4-(dimethyl amino) benzoate (EDB) under LED irradiation at 365 nm. The photochemical properties of this new light-sensitive compound are described, and the wide redox window (3.27 eV) and the high excited-state potentials <b>FIC*</b>/<b>FIC<sup>●-</sup></b> (+2.64 V vs. SCE) and <b>FIC<sup>●+</sup></b>/<b>FIC*</b> (-2.41 V vs. SCE) offered by this photocatalyst are revealed. The chemical mechanisms that govern the radical chemistry are discussed by means of different techniques, including fluorescence-quenching experiments, UV-visible absorption and fluorescence spectroscopy, and cyclic voltammetry analysis. Photochemistry ; Chemistry ; Enol ; Photocatalysis ; Indole test ; Acrylate ; Vinyl acetate ; Cyclic voltammetry ; Quenching (fluorescence) ; Organic chemistry ; Fluorescence ; Electrochemistry ; Polymer ; Catalysis ; Physical chemistry ; Copolymer Radical Photochemical Reactions ; Oxidative Organic Chemistry Reactions ; Catalytic C–H Functionalization Methods