jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Evelyn Granizo | Irina Kriukova | А. А. Кныш | Pavel Sokolov | Pavel Samokhvalov | Igor Nabiev
Source: Nanomaterials (article, 2025-11-29)
Field: Materials Science — Materials Chemistry

Enhanced Light–Matter Interaction in Porous Silicon Microcavities Structurally Optimized Using Theoretical Simulation and Experimental Validation Light-matter interactions in optical microcavities attract much attention due to their potential for controlling properties of materials. Among the various types of optical microcavities, porous silicon microcavities (pSiMCs) are of special interest because of their relatively simple fabrication procedure, tunable porosity, and large specific surface area, which make them highly suitable for a wide range of optoelectronic and sensing applications. However, the fabrication of pSiMCs with precisely controlled parameters, which is crucial for effective light-matter coupling, remains challenging due to the multiple variables involved in the process. In addition, the parameter characterizing the capacity of pSiMCs for confining light inside the cavity (the quality factor, QF) rarely exceeds 100. Here, we present advanced methods and protocols for controlled fabrication of pSiMCs at room temperature, combining theoretical and numerical simulations and experimental validation of microcavity structural parameters for enhancing light-matter interactions. This systemic approach has been used to design and fabricate pSiMCs with an about twofold increased QF and correspondingly improved optical performance; the theoretical modeling shows that its further development is expected to increase the QF even more. In addition, we fabricated hybrid fluorescencent structures with the R6G dye embedded into the optimized pSiMCs. This provided a 5.8-fold narrowing of the R6G fluorescence spectrum caused by light-matter coupling, which indicated enhancement of the fluorescence signal at the eigenmode wavelength due to an increased rate of spontaneous emission in the cavity. The proposed methodology offers precise theoretical simulation of microcavities with the parameters required for specific practical applications, which facilitates optimization of microcavity design. The controllable optical properties of pSiMCs make them promising candidates for a wide range of applications where improved spectral resolution, and increased luminescence efficiency are required. This paves the way for further innovations in photonic systems and optoelectronic devices. Fabrication ; Porous silicon ; Silicon ; Optical microcavity ; SIGNAL (programming language) ; Fluorescence ; Wavelength ; Range (aeronautics) Silicon Nanostructures and Photoluminescence ; Nanowire Synthesis and Applications ; Photonic and Optical Devices
Authors: Vikas Tiwari | Dhananjay Gupta | Tarak Karmakar
Source: ChemRxiv (preprint, 2025-06-26)
Field: Materials Science — Materials Chemistry

Dynamics of gold nanocluster on MgO surface with F-center defect Gold nanoclusters supported on oxide surfaces exhibit enhanced catalytic activity due to charge redistribution at defect sites and strong metal–support interactions. In this study, we employ machine‑learned interatomic potential-based simulations to investigate the dynamics of Au$_8$ nanoclusters adsorbed on an oxygen‑vacancy (F‑center) defected MgO(100) surface. on-the-fly probability-enhanced sampling (OPES) simulations driven by a graph neural network–based collective variable reveal the low‑energy conformational landscape of Au$_8$ and the preferred binding site of CO, while machine-learned Bader charges uncovers an inverse correlation between Au–Au coordination number and localized negative charge in undercoordinated Au atoms. The most stable Au$_8$ conformer was then used to probe CO adsorption, demonstrating that CO preferentially binds to the most negatively charged undercoordinated Au sites. These findings highlight how defect‑mediated charge transfer and cluster morphology together dictate adsorption behavior and catalytic functionality on oxide supports. Dynamics (music) ; Center (category theory) ; Nanotechnology ; Materials science ; Surface (topology) ; Chemical physics ; Crystallography ; Chemistry ; Physics ; Geometry ; Mathematics Nanocluster Synthesis and Applications ; Quasicrystal Structures and Properties
Authors: Konstantin Skudler | Rukiya Matsidik | H. F. Yang | Michael Walter | Michael Sommer | Matthias Müller
Source: Journal of Analytical Atomic Spectrometry (article, 2025-11-03)
Field: Materials Science — Polymers and Plastics

Quantification of the sulfur strand length distribution in organo-sulfur cathode materials with X-ray absorption spectrometry We present a self-absorption corrected linear combination analysis of X-ray absorption spectra. Applied to organo-sulfur networks used as cathode materials, the distribution of sulfur strand lengths is quantitatively determined. Sulfur ; Cathode ; Analytical Chemistry (journal) ; Absorption (acoustics) ; Distribution (mathematics) ; Mass spectrometry Synthesis and properties of polymers ; Fiber-reinforced polymer composites ; Advanced Battery Materials and Technologies
Authors: Marcos Alan Cota Leal | Andrés Gabriel Hernández-Vázquez | Ricardo Valdez Castro | A. Olivas
Source: Journal of Nanoparticle Research (article, 2025-09-22)
Field: Materials Science — Materials Chemistry

Comparative study of in situ and ex situ incorporation of carbon quantum dots into cellulose acetate nanofibers: effects on pollutant dye removal Abstract This study investigates the synthesis and characterization of cellulose acetate (CA) nanofiber composites incorporating carbon quantum dots (CQDs) for photocatalytic applications. The CQDs were synthesized via an electrochemical carbonization process using a two-electrode system and were integrated into CA nanofibers using both in situ and ex situ methods. The chemical composition was analyzed by Fourier-transform infrared spectroscopy (FTIR), confirming the successful incorporation of CQDs into the nanofibers. The optical properties of the CQDs embedded in the nanofibers were assessed via UV–Vis spectroscopy, and the morphology was characterized by scanning electron microscopy (SEM) and transmission electron microscopy (TEM). SEM images revealed uniform, smooth nanofibers, and TEM analysis showed a better dispersion of CQDs in the in situ nanofibers compared to ex situ samples. The photocatalytic degradation of methylene blue dye under UV light was used to evaluate the photocatalytic efficiency of the materials. The results indicated that the in situ CQDs/CA nanofibers exhibited superior photocatalytic activity, with a significant increase in the degradation rate compared to the nanofibers by the ex situ process. These findings suggest that the incorporation method of CQDs plays a crucial role in enhancing the photocatalytic performance of the nanofibers. Photocatalysis ; Nanofiber ; Cellulose acetate ; In situ ; Scanning electron microscope ; Carbon nanofiber ; Transmission electron microscopy ; Carbonization ; Fourier transform infrared spectroscopy Carbon and Quantum Dots Applications ; Electrospun Nanofibers in Biomedical Applications ; Advanced Photocatalysis Techniques
Authors: Nusret Kaya | Merve Karaman | Raziye Aksoy
Source: Research Square (preprint, 2025-04-24)
Field: Materials Science — Materials Chemistry

Structural, Mechanical, and Radiation Shielding Properties of Epoxy Composites Reinforced with Tungsten Carbide and Hexagonal Boron Nitride Tungsten carbide ; Electromagnetic shielding ; Materials science ; Epoxy ; Boron carbide ; Composite material ; Hexagonal boron nitride ; Radiation shielding ; Boron nitride ; Tungsten ; Hexagonal crystal system ; Boron ; Composite number ; Radiation ; Carbide ; Metallurgy ; Graphene ; Nanotechnology ; Chemistry ; Crystallography Radiation Shielding Materials Analysis ; Polymer Nanocomposite Synthesis and Irradiation ; Graphite, nuclear technology, radiation studies
Authors: Christopher Selvam Damian | Yuvarajan Devarajan | V. Pushparajesh | Aditya Kishore Dash | Shwetha Appaji Gowda | S. K. Pathak | Suneel Kumar Swarnkar | Kulmani Mehar
Source: Reviews in Inorganic Chemistry (article, 2025-12-19)
Field: Materials Science — Materials Chemistry

Mechanisms and technological frontiers in inorganic surface engineering of diamond Abstract Diamond materials have evolved from mere protective coatings to multifaceted platforms that facilitate advancements in various domains, including electronics, catalysis, energy storage, and quantum technologies. Recent advancements in inorganic functionalization – including heteroatom doping, covalent grafting, plasma activation, nanostructuring, and hybridization with two-dimensional materials now afford meticulous control over band structure, surface energy, defect chemistry, and charge-transport dynamics. Nevertheless, existing scholarly reviews predominantly present qualitative analyses and lack quantitative frameworks that elucidate the impact of these modifications on overall performance. This review presents a comprehensive, data-driven synthesis, supported by meta-analysis tables that aggregate capacitance values, electrochemical windows, carrier mobilities, defect densities, thermal conductivities, sensitivity metrics, and NV-center coherence times, derived from over 97 studies. A methodical workflow establishes connections between synthesis methodologies, atomic modifications, resultant properties, and device-level functionalities. The evaluation of technology readiness and sustainability is conducted through Technology Readiness Level (TRL) mapping, assessment of industrial chemical vapor deposition (CVD) energy requirements, cost analyses, and environmental impact considerations, in alignment with Sustainable Development Goals. Emerging applications such as neuromorphic processors, quantum photonic circuits, and flexible bioelectronics are scrutinized critically, with a particular emphasis on AI-assisted dopant optimization and defect prediction recognized as pivotal avenues for expediting the development of sustainable materials. Surface modification ; Nanoporous ; Diamond ; Dopant ; Heteroatom ; Boron nitride ; Sustainability ; Resource (disambiguation) Diamond and Carbon-based Materials Research ; Nanotechnology research and applications ; Electronic and Structural Properties of Oxides
Authors: Siyuan Wang | Haitao Tang | Ying‐Ming Pan
Source: Discover Chemistry. (article, 2025-07-22)
Field: Chemistry — Organic Chemistry

Electrochemical benzylicic C–H carbonylation This review systematically summarizes recent advances (2019–2025) in electrochemical benzylicic C–H oxidation for the synthesis of benzylic ketones/aldehydes, emphasizing sustainable methodologies. The article critically evaluates both direct (e.g., TBHP/O₂/H₂O-mediated) and indirect (e.g., NHPI/metal-catalyzed) approaches, highlighting their atom economy and mild reaction conditions. Key applications in pharmaceutical late-stage functionalization, such as the synthesis of fenbufen and other bioactive molecules, are discussed. Despite significant progress, challenges including limited substrate scope, mechanistic ambiguities, and regiocontrol issues persist. Emerging strategies such as AI-assisted catalyst design, novel mediator systems (e.g., cobalt/nickel complexes), and flow electrosynthesis are proposed to address these limitations. The comprehensive analysis bridges fundamental research and industrial implementation, offering valuable insights for developing practical and green electrochemical transformations in organic synthesis. Carbonylation ; Electrochemistry ; Chemistry ; Organic chemistry ; Catalysis ; Carbon monoxide ; Electrode Radical Photochemical Reactions ; Catalytic C–H Functionalization Methods ; CO2 Reduction Techniques and Catalysts
Authors: Zhimin Chen | Tao Du | Morten M. Smedskjær
Source: Computational Materials Science (article, 2025-05-08)
Field: Materials Science — Materials Chemistry

Fracture behavior of ordered and disordered solids predicted by atomistic simulations • Fracture behavior of solids is related to their atomic bonding types. • Stress accumulation and release are intrinsically linked to atomic volume changes. • Volume constancy energy effectively predicts stress at the atomic scale in different solid materials. Crack initiation and propagation start at the atomic level but can lead to material failure. The mechanical response of a solid, brittle or ductile, therefore depends on the type of bonding and degree of order and disorder. However, from an engineering perspective, predicting the stress–strain response of various solid materials remains highly challenging. Building on molecular dynamics simulations, we here investigate these phenomena at the atomic scale in both ordered (crystalline) and disordered (glassy) solids with bonding types covering covalent, metallic, ionic, coordination, and hydrogen bonding. We demonstrate that stress accumulation and release are inherently tied to the change in the atomic volumes of the atoms in both the ordered and disordered solids. Based on this, we propose a universal model for predicting the microscopic fracture behavior. Specifically, the stress–strain response can be predicted by the loading-induced atomic volume change combined with an energy-related constant that is related to the bonding type. The model is applicable to a wide range of solid materials, and thus elucidates the intrinsic relation between the mechanical behavior and atomic-scale features, offering a new tool for atomistic design of strong and tough solid materials. Materials science ; Molecular dynamics ; Condensed matter physics ; Fracture (geology) ; Chemical physics ; Statistical physics ; Physics ; Chemistry ; Computational chemistry ; Composite material Microstructure and mechanical properties ; High-pressure geophysics and materials ; X-ray Diffraction in Crystallography
Authors: Ya Liu | Taiping Ye | Yifei Liu | Xiaohai Zhang | L. Jiang | Feng Wang | Shengjie Bai | Shaohua Shen
Source: EES solar. (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Matching electrochemical CO<sub>2</sub> reduction with fluctuating photovoltaic power under natural illumination A dynamic control strategy is proposed, which could adjust the number of active electrolyzers in response to photovoltaic fluctuations and stabilizes input voltage and current, improving system stability and product selectivity. Photovoltaic system ; Reduction (mathematics) ; Natural (archaeology) ; Environmental science ; Power (physics) ; Electrochemistry ; Matching (statistics) ; Materials science ; Electrical engineering ; Engineering ; Chemistry ; Physics ; Electrode ; Mathematics ; Geography Machine Learning in Materials Science ; CO2 Reduction Techniques and Catalysts
Authors: Qingpei Huang | Xiaohong Chen | Qianru Zhang | Jae‐Yol Lim | Shuangqing Zhao | Huating Guan | Sheng Wang | Jianqiao Liu
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Chemistry — Inorganic Chemistry

Removal of radioactive elements from nuclear wastewater using metal–organic frameworks: a comprehensive analysis using DFT and meta-analysis Metal–organic frameworks (MOFs) have great potential in nuclear wastewater treatment. Radioactive waste ; Wastewater ; Nuclear power ; Radionuclide ; Waste disposal Metal-Organic Frameworks: Synthesis and Applications ; Radioactive element chemistry and processing ; Chemical Synthesis and Characterization
Authors: Ioan Ghitiu | George Alexandru Nemneş | N. Scarisoreanu
Source: Crystals (article, 2025-05-23)
Field: Materials Science — Materials Chemistry

Tailoring the Functional Properties of Ferroelectric Perovskite Thin Films: Mechanisms of Dielectric and Photoelectrochemical Enhancement Various types of strain, as well as chemical pressure induced by dopants, can effectively tailor the performance of perovskite thin films, including their optical, electrical or photoelectrochemical properties. The control of these functional properties through such engineering techniques is key to fulfilling the application-specific requirements of ferroelectric devices in various fields. Numerous models and experimental data have been published on this subject, especially on ferrite-based ferroelectric materials. Within this paper, the mechanisms of tuning ferroelectric intrinsic properties, such as polarization and ferroelectric domain configurations, through epitaxial strain and doping, as well as the role of these techniques in influencing functional properties such as dielectric and photoelectrochemical ones, are presented. This review examines the significant improvements in dielectric properties and photoelectrochemical efficiency achieved by the strategical control of key functionalities including dielectric losses, domain structures, charge separation and surface reactions in strained/doped ferroelectric thin films, highlighting the advancements and research progress made in this field in recent years. Perovskite (structure) ; Materials science ; Ferroelectricity ; Dielectric ; Thin film ; Optoelectronics ; Dielectric response ; Nanotechnology ; Chemical engineering Ferroelectric and Piezoelectric Materials ; Multiferroics and related materials ; Perovskite Materials and Applications
Authors: Zhenyu Chen | Zong Ming Jiang | Shengnan Zhang | Botao Shao | Chengshan Li | Jianfeng Li | Pingxiang Zhang
Source: Advanced Materials Interfaces (article, 2025-06-12)
Field: Materials Science — Materials Chemistry

Chevrel Phase Materials: Advances in Synthesis and Thermoelectric Applications Abstract This review provides a comprehensive overview of the recent advancements in the synthesis and thermoelectric properties of Chevrel phase (CP) composites. CPs have garnered significant attention due to their unique crystal structure and potential for high‐temperature thermoelectric applications. The paper begins with an introduction to the background and significance of CPs. Then the developments on various synthesis methods of CPs, including high‐temperature solid‐state synthesis, molten salt synthesis, chemical processes, microwave technology, high‐energy mechanical milling, and self‐propagating high‐temperature synthesis (SHS) are introduced. The thermoelectric performance of CPs is discussed in detail, focusing on the relationship between metallic electron count (MEC) and ZT optimization, as well as efforts to decrease thermal conductivity ( κ ) and lattice thermal conductivity ( κ l ). The review highlights the importances of rapid preparation method of high‐purity CPs and tuning the electronic structure and chemical composition of CPs to enhance their thermoelectric properties. Key findings from recent studies are presented, including the synthesis and characterization of novel CP compounds such as Ag x Mo 9 Se 11 and Cu 3 M 2 Mo 15 Se 19 . The article concludes with a summary of the current state of CP thermoelectric materials and future directions for research and development in this area. Materials science ; Thermoelectric effect ; Thermoelectric materials ; Nanotechnology ; Phase (matter) ; Engineering physics ; Composite material ; Thermal conductivity ; Engineering ; Thermodynamics ; Physics Advanced Thermoelectric Materials and Devices ; Chalcogenide Semiconductor Thin Films ; Transition Metal Oxide Nanomaterials
Authors: Lei Li
Source: Organics (article, 2025-07-21)
Field: Chemistry — Organic Chemistry

Engineering Nascent Disentangled Ultra-High-Molecular-Weight Polyethylene Based on Heterogeneous Catalytic Polymerization Ultra-high-molecular-weight polyethylene (UHMWPE) is a pivotal material in engineering and biomedical applications due to its exceptional mechanical strength, wear resistance, and impact performance. However, its extreme melt viscosity, caused by extensive chain entanglements, severely limits processability via conventional melt-processing techniques. Recent advances in catalytic synthesis have enabled the production of disentangled UHMWPE (dis-UHMWPE), which exhibits enhanced processability while retaining superior mechanical properties. Notably, heterogeneous catalytic systems, utilizing supported fluorinated bis (phenoxy-imine) titanium (FI) catalysts, polyhedral oligomeric silsesquioxanes (POSS)-modified Z-N catalysts, and other novel catalysts, have emerged as promising solutions, combining structural control with industrial feasibility. Moreover, optimizing polymerization conditions further enhances chain disentanglement while maintaining ultra-high molecular weights. These systems utilize nanoscale supports and ligand engineering to spatially isolate active sites, tailor the chain propagation/crystallization kinetics, and suppress interchain entanglement during polymerization. Furthermore, characterization techniques such as melt rheology and differential scanning calorimetry (DSC) provide critical insights into chain entanglement, revealing distinct reorganization kinetics and bimodal melting behavior in dis-UHMWPE. This development of hybrid catalytic systems opens up new avenues for solid-state processing and industrial-scale production. This review highlights recent advances concerning interaction between catalyst design, polymerization control, and material performance, ultimately unlocking the full potential of UHMWPE for next-generation applications. Polyethylene ; Polymerization ; Ultra-high-molecular-weight polyethylene ; Catalysis ; Materials science ; Chemical engineering ; Polymer chemistry ; Chemistry ; Polymer ; Organic chemistry ; Composite material ; Engineering Advanced Polymer Synthesis and Characterization
Authors: Tianlei Yang | Zhenjie Yang | Yulu Zhang | Chenyang Hu | Zhiyuan Xie | Zhiqiang Sun | Xuan Pang | Xuesi Chen
Source: Polymer Chemistry (article, 2025-11-26)
Field: Materials Science — Polymers and Plastics

Upcycling of PET waste: from one polymer to another polymer This review outlines chemical recycling of PET to virgin PET or novel materials via depolymerization-repolymerization and direct conversion. Advanced catalysts and novel recycling processes offer environmental and economic advantages. Polymer ; Catalysis ; Chemical industry ; Synthetic polymer Polymer crystallization and properties ; Fiber-reinforced polymer composites ; Polymer Science and PVC