jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: A. Hossain | M. M. Haque | Abdulla Hayitov | A. I. Ashirova | S. S. Mahtab | S. Homyra | M. M. Uddin | Md. Akhtaruzzaman
Source: AIP Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Sulfur substitution in BaZrO3 perovskite: A first-principles study of bandgap tuning for photovoltaic applications This work presents a thorough first-principles investigation of BaZrO3−xSx (x = 0–3) perovskites utilizing the density functional theory. The structural, mechanical, electronic, optical, and thermal properties were calculated by using generalized gradient approximation, Perdew–Burke–Ernzerhof, and HSE06 hybrid functional within the quantum ESPRESSO software program. The increased volume of the sulfur substitution is observed in the growth of the lattice and in the change of the crystal structure (cubic phase to the tetragonal phase). All calculated compounds are thermodynamically and structurally stable as the formation energies are negative, and phonon spectra confirmed the dynamical stability of BaZrO3-xSx (x = 0–3) compounds. Analysis of mechanical properties reveals the mechanical stability of all the phases, with stiffness and hardness being lowered by the substitution of sulfur. Sulfur substitution successfully tunes the electronic bandgap from 4.235 eV in BaZrO3 to 1.197 eV in BaZrS3, while BaZrOS2 shows a 1.896 eV direct bandgap, which makes it especially interesting for optoelectronic applications. Optical measurements show increased optical absorption, dielectric constant, refractive index, extinction coefficient, and reflectivity with sulfur substitution. Thermal properties show decreased Debye temperature, melting point, and lattice thermal conductivity, making compounds such as BaZrOS2 and BaZrS3 promising for solar cells and thermal barrier coatings. Band gap ; Tetragonal crystal system ; Thermal stability ; Dielectric ; Density functional theory ; Phonon ; Debye ; Debye model ; Electronic band structure Heusler alloys: electronic and magnetic properties ; Perovskite Materials and Applications ; Thermal Expansion and Ionic Conductivity
Authors: Jun Guo | Željka Ban | Yutian Qin | Siyang Li | Zelong Zhao | Yongli Ji | Peter E VanNatta | Yin Zhang | Meiting Zhao | Thamraa AlShahrani | Shengqian Ma
Source: National Science Review (article, 2026-01-14)
Field: Chemistry — Inorganic Chemistry

A general protocol for engineering metal–oxo-chain standing frameworks Infinite metal-oxo metal-organic frameworks (MOFs) are recognized as promising platforms for developing all-round high-performance catalysts for both academic and industrial significance. Nevertheless, engineering infinite metal-oxo architectures typically requires harsh synthetic conditions, often yielding microcrystalline or even nanocrystalline products that hinder precise structure identifications. Herein, we propose a previously underestimated acetic acid-based solvothermal protocol for general engineering of 1D infinite metal-oxo (e.g. Zr, Hf, Ce) MOFs featuring large-size single crystals with well-identified crystallographic structures. As an example, the 1D Zr-BTB-derived catalyst exhibits a turnover frequency (TOF) of 1199.1 h<sup>-1</sup>, selectivity of 99.0% and long-term stability in the catalytic upgrading of natural feedstocks into high-value-added fuels. In comparison, the conventional Zr<sub>6</sub>O<sub>8</sub> node-based counterpart only presents a TOF of 282.5 h<sup>-1</sup>, selectivity of 5.9% and poor recycling ability. This work opens the avenue to design industry-oriented performant heterogeneous catalysts for energy-critical transformations via rational engineering of versatile infinite metal-oxo units. Rational design ; Microcrystalline ; Catalysis ; Nanocrystalline material ; Selectivity ; Protocol (science) Metal-Organic Frameworks: Synthesis and Applications ; Catalytic Processes in Materials Science ; Covalent Organic Framework Applications
Authors: Giovanna Di Pasquale | Antonino Pollicino
Source: Sensors (article, 2026-01-30)
Field: Materials Science — Polymers and Plastics

Conducting Polymers for Electrochemical Sensing: From Materials and Metrology to Intelligent and Sustainable Biointerfaces Conducting polymers (CPs) have become cornerstone materials in electrochemical sensors and biosensors due to their mixed ionic-electronic conduction, mechanical softness, and intrinsic biointerface compatibility. This review provides a comprehensive and critical overview of the field, tracing the evolution of CP-based devices from classical poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS), polyaniline (PANI), and polypyrrole (PPy) electrodes to emerging nanostructured, hybrid, wearable, and transient systems. We discuss fundamental charge-transport mechanisms, doping strategies, structure-property relationships, and the role of morphology and biofunctionalization in dictating sensitivity, selectivity, and stability. Particular emphasis is placed on reliability challenges-including drift, dopant leaching, environmental degradation, and biofouling-and on the current lack of standardized metrology, which hampers cross-study comparability. We propose a framework for rigorous calibration, reference electrode design, and data reporting, enabling quantitative benchmarking across materials and architectures. To support meaningful cross-platform comparison, representative performance envelopes-including conductivity, limit of detection, sensitivity, selectivity strategies, and operational stability-are critically benchmarked across major CP families and sensing modalities. Finally, we explore future directions such as organic mixed ionic-electronic conductors, biohybrid and living polymer interfaces, Artificial Intelligence-driven modeling, and sustainable transient electronics. Polypyrrole ; Conductive polymer ; Polyaniline ; Biointerface ; Dopant ; Reliability (semiconductor) ; Benchmarking ; Biosensor Conducting polymers and applications ; Advanced Sensor and Energy Harvesting Materials ; Advanced Chemical Sensor Technologies
Authors: Haokun Wang | Dermot O’ Hare
Source: Discover Chemistry. (article, 2026-01-20)
Field: Materials Science — Polymers and Plastics

Current perspective on heterogeneous thermal catalytic approaches for closed-loop polyolefin plastic recycling The escalating accumulation of polyolefin (PO) waste presents one of the most formidable challenges in sustainable catalysis. Heterogeneous catalytic upcycling has emerged as a promising route toward chemical circularity, yet genuine closed-loop recycling—where polymers are converted back into monomers for repolymerization—remains challenging. This perspective critically examines three catalytic pathways: ethylene metathesis, hydrocracking coupled with steam cracking, and high-temperature or tandem catalytic cracking. While each offers distinct advantages in selectivity, scalability, or process simplicity, none independently satisfy the combined criteria of low energy demand, carbon neutrality, and economic viability. Future progress requires low-carbon, renewable-powered catalytic pathways, realistic PO waste investigation, highly selective and adaptive catalysts, and integration of techno-economic and life-cycle assessments. By bridging molecular-level catalyst design with systems-level process engineering, heterogeneous catalysis can transform PO waste from a persistent pollutant into a renewable carbon resource, forming the cornerstone of a sustainable, circular plastic economy. Polyolefin ; Catalysis ; Renewable energy ; Carbon fibers ; Process (computing) ; Incineration ; Heterogeneous catalysis ; Catalytic reforming Polymer crystallization and properties ; Microplastics and Plastic Pollution ; biodegradable polymer synthesis and properties
Authors: Hongshuo Cao | Yue Xing | Jiangman Sun | Yanhong Tian | Yangyang Gao | Xuejun Zhang | Xiubing Liang
Source: Advanced Science (article, 2026-02-05)
Field: Materials Science — Materials Chemistry

Empowering Carbon Fibers With Ti <sub>3</sub> C <sub>2</sub> T <sub>x</sub> MXene: A Paradigm Shift Toward Integrated Structure‐Function Composites This review delineates a transformative strategy in advanced materials: the integration of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene with carbon fibers (CFs) to forge a new class of multifunctional structural composites. This integration strategy signifies a paradigm shift from simple structural components to multifunctional material systems. Moving beyond conventional interface enhancement, precise modification techniques such as self-assembly, electrophoretic deposition, chemical grafting, and blending-spinning synergistically combine the outstanding mechanical properties of CFs with the diverse electrical, thermal, and optical characteristics of Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene. This synergistic coupling effectively overcomes the long-standing limitations of CFs, including surface inertness and functional singularity. The review systematically examines the resulting performance improvements across a range of frontier applications, including interface reinforcement, electromagnetic shielding, battery energy storage, smart sensing, and thermal management. However, achieving industrial applications still depends on overcoming key challenges related to Ti<sub>3</sub>C<sub>2</sub>T<sub>x</sub> MXene stability, scalable processing, and multifunctional optimization. This review not only summarizes current research progress but also outlines a roadmap for future studies, emphasizing sustainable processing, interfacial nanoengineering, and the rational design of next-generation structure-function-integrated composites. Paradigm shift ; Interface (matter) ; Thermal management of electronic devices and systems ; Scalability ; Battery (electricity) ; Coupling (piping) ; Surface modification ; Carbon fibers MXene and MAX Phase Materials ; Electromagnetic wave absorption materials ; Aluminum Alloys Composites Properties
Authors: Mahmoud M. Shaban | Tawfik M. Mosa | H. Abdel-Hamid | Nsreen Abdalfarg | Ghazala Hashim
Source: Discover Chemistry. (article, 2026-02-20)
Field: Materials Science — Biomaterials

Advancements in electrospinning: a comprehensive review of historical development, key parameters, applications, and challenges Electrospinning is a creative and adaptable method for creating nanofibers with a wide range of uses in industries like textiles, filtration, biomedical engineering and others. Beginning with early research in the 1930s and continuing through more recent developments, this review offers a thorough account of the history of electrospinning. A high-voltage power source, a spinneret, and a collector make up the basic electrospinning setup, which we explore in detail along with its basic working principles. Since these factors have a significant impact on fiber morphology and diameter, important electrospinning parameters are covered in detail, including solution viscosity, electric field strength, collector distance, and ambient conditions. Additionally, the review emphasizes the wide range of uses for electrospun nanofibers, such as filtration membranes, scaffolds for tissue engineering, wound dressings, and drug delivery systems. Scalability, process reproducibility, and the requirement for specialized materials are some of the issues that electrospinning faces despite its potential. In conclusion, we present the outlook directions for the method, highlighting possible advancements and uses that can increase its industrial significance and broaden its use in developing domains through solvent-free and 3D electrospinning. Electrospinning ; Process (computing) ; Key (lock) ; Nanofiber ; Field (mathematics) ; Fiber Electrospun Nanofibers in Biomedical Applications ; Electrohydrodynamics and Fluid Dynamics ; Advanced Sensor and Energy Harvesting Materials
Authors: Beichen Xue | Ji Yilin | Haitao Yi | Yaowen Liu | Xin Huang | Chao Liu | Jie Li | Rui Xiao | Xinlong Tian
Source: Advanced Functional Materials (article, 2026-01-28)
Field: Chemistry — Inorganic Chemistry

Electrochemical Uranium Extraction from Wastewater and Seawater ABSTRACT Nuclear energy will experience substantial growth in the carbon‐neutral era, while simultaneously increasing demand for uranium and raising concerns about potential uranium‐containing wastewater pollution. Electrochemical uranium extraction (EUE) enables the rapid and efficient uranium recovery from wastewater or seawater; however, the development of high‐performance electrode materials and devices faces challenges because of unfavorable factors such as low uranium concentration, a wide variety of competing ions, and considerable interference from side reactions. This review comprehensively summarizes advanced EUE electrode materials tailored for various application scenarios, such as seawater, nuclear industrial wastewater, and uranium‐containing groundwater. Afterward, the prevailing consensus and ongoing debates in the research on the EUE mechanism are discussed, aiming to promote the comprehension of uranium extraction mechanisms and guide the improvement of material design and device engineering. Finally, the challenges and perspectives for EUE are presented to inspire innovative ideas and cost‐effective strategies suitable for industrial applications. Uranium ; Wastewater ; Seawater ; Extraction (chemistry) ; Industrial wastewater treatment ; Electrochemistry ; Low energy ; Actinide Radioactive element chemistry and processing ; Extraction and Separation Processes ; Chemical Synthesis and Characterization
Authors: Zhe Wang | Wanchong Li | Lu Feng | Zaiqing Yang | Shicheng Jin | Dongxu Zhao | Xiaoyong Wu | Y. Wang | Yu Mao | Jinsong Zhang
Source: Advanced Science (article, 2026-01-13)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Machine Learning Driven Window Blinds Inspired Porous Carbon‐Based Flake for Ultra‐Broadband Electromagnetic Wave Absorption The core challenge in developing lightweight and high-efficiency electromagnetic wave absorbing materials lies in achieving a decoupled improvement in impedance matching and loss performance while reducing thickness. Inspired by the structure of window blinds, this study proposes and designs a Discrete Slat Tunable Electromagnetic Wave Absorption Material (DSTEAM). By incorporating a magneto-electric coupling concept and an artificial intelligence-assisted data-driven optimization strategy, the successfully fabricated DSTEAM exhibits outstanding performance with a reflection loss below -10 dB over an ultra-broadband frequency range of 2.6-40 GHz, while maintaining a thin thickness of only 9.85 mm and an areal density of 0.566 kg/m<sup>2</sup>. The superior performance of DSTEAM is attributed to gradient-induced multiple scattering at discrete sheet interfaces, a synergistic enhancement of localized field strength, and a magneto-electric coupling modulation mechanism. This AI-driven collaborative design strategy offers a novel concept and effective pathway for the development of next-generation lightweight and broadband electromagnetic wave absorption materials. Reflection loss ; Electromagnetic radiation ; Absorption (acoustics) ; Coupling (piping) ; Reflection (computer programming) ; Scattering ; Stack (abstract data type) ; Broadband ; Porosity ; Impedance matching Electromagnetic wave absorption materials ; Metamaterials and Metasurfaces Applications ; Advanced Antenna and Metasurface Technologies
Authors: Wentao Huang | Wang Hu | Shanshan Wang | Menglin Huang | Yuting Sun | Weijun Weng | Zhitang Song | Jiabin Shen | Shiyou Chen | Zengguang Cheng | Peng Zhou
Source: Advanced Materials (article, 2026-02-10)
Field: Materials Science — Materials Chemistry

Elemental Selenium Phase‐Change Material for Scalable Ultra‐Low‐Loss Programmable Photonics Chalcogenide phase-change photonics has revolutionized reconfigurable optics by enabling nonvolatile light-matter control. While low-loss phase-change materials (PCMs) with near-zero extinction coefficients (k ≈ 0) unlock ideal phase-only modulation, their growing compositional complexity hinders uniform fabrication and switching stability. Here, we introduce an elemental solution: wafer-scale (8-inch) selenium (Se) thin films achieving unprecedented uniformity, full near-infrared transparency, and ultralow losses across the visible range, meanwhile sustaining one million (10<sup>6</sup>) reversible cycles without degradation. First-principles calculations reveal that the giant refractive index switching (Δn ≈ 0.6) stems from the unique fracture-reconfiguration dynamics of Se helical chains. Furthermore, we demonstrate a manufacturable, etch-free platform with laser-reconfigurable patterns for dynamic image generation and Gaussian-vortex beam conversion. By harmonizing atomic simplicity with device-grade scalability, this elemental PCM establishes a new paradigm for high-performance programmable photonics. Chalcogenide ; Fabrication ; Photonics ; Refractive index ; Selenium ; Thin film ; Elemental analysis ; High-refractive-index polymer ; Extinction (optical mineralogy) Phase-change materials and chalcogenides ; Neural Networks and Reservoir Computing ; Metamaterials and Metasurfaces Applications
Authors: Sanja Martinez | Ines Bera | Izabela Martinez | Ivana Šoić
Source: Scientific Reports (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Optimizing unsupervised clustering of electrochemical impedance spectra via normalization and dimensionality reduction Electrochemical impedance spectroscopy (EIS) is entering an exciting stage of development as machine learning–driven (ML) spectral analysis begins to complement traditional equivalent-circuit fitting and address some of its practical limitations. The appeal of a simple, fully data-driven, unsupervised workflow is clear: by operating directly on EIS spectra, it bypasses the additional modelling layers required for equivalent-circuit fitting, handcrafted feature extraction, or supervised training. Here we demonstrate that normalization and dimensionality reduction play a critical, yet previously overlooked, role in shaping the outcomes of unsupervised workflows. Using welded stainless steel as a demonstrator, we systematically evaluate combinations of normalization strategies and dimensionality-reduction pipelines. By applying internal clustering metrics and a Borda ranking, we identify an effective workflow configuration, an appropriate cluster number, and a cluster structure consistent with mechanistic expectations for the studied dataset. Mechanistically anchored linear projections further rank relative passivity across the stainless-steel passivity range via k-level clustering, while bootstrap resampling confirms high cluster stability despite the modest sample size. Normalization (sociology) ; Pattern recognition (psychology) ; Dimensionality reduction ; Cluster analysis ; Discriminator ; Resampling ; Spectral clustering ; Workflow ; A priori and a posteriori Machine Learning in Materials Science ; Electrocatalysts for Energy Conversion ; CO2 Reduction Techniques and Catalysts
Authors: Jose M. Calderon Moreno | Mariana Chelu | Mónica Popa
Source: Nanomaterials (article, 2026-03-27)
Field: Materials Science — Materials Chemistry

Eco-Friendly Bioinspired Synthesis and Environmental Applications of Zinc Oxide Nanoparticles Mediated by Natural Polysaccharide Gums: A Sustainable Approach to Nanomaterials Fabrication The green synthesis of nanomaterials has emerged as a sustainable and environmentally friendly approach, gaining significant attention in recent years for its potential in a wide range of multifunctional applications. Among these materials, zinc oxide nanoparticles (ZnO NPs) stand out due to their remarkable versatility and effectiveness in fields such as industry (food, chemistry, and cosmetics), nanomedicine, cancer therapy, drug delivery, optoelectronics, sensors, and environmental remediation. This study focuses on bioinspired strategies for the facile synthesis of ZnO NPs, employing natural polysaccharide gums as mediators. Acting as both reducing and stabilizing agents, natural gums not only facilitate the eco-friendly production of ZnO NPs but also enhance their stability and functionality. Natural gum-mediated green synthesis typically yields stable, spherical ZnO particles, often in the 10–100 nm range. Typical reaction conditions are the use of zinc acetate dihydrate or zinc nitrate (0.01–0.5 M) as precursors, with low gum concentrations of 0.1–1.0% (w/v) in distilled water, alkaline conditions (pH from 8 to 12), often achieved by adding NaOH, which aids in the reduction and capping by the gum, at reaction temperature between 60 °C and 80 °C, under continuous stirring. The dried precipitate is often calcined at 400 °C to 600 °C to remove organic residues and enhance crystallinity. This approach underscores the potential of biopolymer-assisted synthesis in advancing green nanotechnology for sustainable and practical applications. Utilizing environmentally benign materials such as natural gums for the synthesis of ZnO NPs offers significant advantages, including enhanced eco-friendliness and biocompatibility, making them suitable for a wide range of applications without the involvement of toxic reagents. This review provides an in-depth analysis of the synthesis and characterization techniques employed in the eco-friendly production of ZnO NPs using different natural gums from biological sources and its environmental applications (e.g., pollutant removal and increased agriculture sustainability). Nanomaterials ; Environmentally friendly ; Zinc ; Calcination ; Nanoparticle ; Zinc nitrate ; Green chemistry Nanoparticles: synthesis and applications ; Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies
Authors: Jinjin Li | HengChen Liu | Ke-le Chen | Hao Wang | Juan Tang | Yi-Tao Long | Yi-Lun Ying
Source: Chemical Science (article, 2026-01-01)
Field: Chemistry — Electrochemistry

Wireless nanopore electrodes (WNEs): from a non-contact conductive tip to applications in electroanalysis and electrocatalysis Wireless nanopore electrodes (WNEs) exploit bipolar electrochemistry to provide stable and reproducible nanoscale electrochemical interfaces. The conductive material at the nanopore tip serves as a well-defined sensing interface. This feature enables high spatial and temporal resolution while eliminating the need for traditional wire sealing and thereby avoiding noise or instability arising from the contacted electrode. Therefore, the WNE has become a powerful tool in nanoelectrochemistry with broad applications across electroanalysis and electrocatalysis. This perspective outlines the fabrication of closed-type and open-type WNEs and discusses their applications in monitoring the growth of catalytic materials, assessing electrocatalytic activity, and performing intracellular measurements. Special emphasis is placed on their integration with mass spectrometry and optical spectroscopy to achieve multidimensional insights. Finally, we highlight future research directions, focusing on enhancing stability, precise surface functionalization, and the development of miniaturized, portable devices for practical use. Nanopore ; Electrode ; Electrical conductor ; Fabrication ; Nanoscopic scale ; Electrocatalyst ; Wireless Electrochemical Analysis and Applications ; Electrocatalysts for Energy Conversion ; Microbial Fuel Cells and Bioremediation