jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ki-Won Kim | P. Sivaprakash | S. A. Martin Britto Dhas | P. Velusamy | Ikhyun Kim
Source: Journal of Propulsion and Energy (article, 2025-05-31)
Field: Materials Science — Materials Chemistry

Shock Wave-assisted One-pot Synthesis of Ternary Heterojuction Nanocomposites Shock wave research in solid state science is an emerging technology, and researchers are investigating to understand the material's properties for a broad range of advanced applications.In this work, we synthesized a ternary composite of g-C 3 N 4 /WS 2 /Mo 3 S 4 using one-pot synthesis techniques.X-ray diffraction reveals that the g-C 3 N 4 /WS 2 /Mo 3 S 4 composite exhibits a mixed ternary phase, and there are no changes in the spectrum for 100, 200, and 300 shock waves.Additionally, the composite morphology demonstrates a sheet-shaped structure for both the control and shocked samples.However, the sheet-like structure becomes fragmented at higher shock levels due to the shock compression.The XPS spectrum confirms the presence of the expected elements in the composite, and there are no significant changes under shock conditions, which aligns with the X-ray diffraction results. Ternary operation ; Nanocomposite ; Materials science ; Shock (circulatory) ; Chemical engineering ; Composite material ; Computer science ; Medicine ; Engineering ; Internal medicine Graphene research and applications ; Boron and Carbon Nanomaterials Research ; Fullerene Chemistry and Applications
Authors: Süleyman Gökhan Çolak
Source: Osmaniye Korkut Ata Üniversitesi Fen Bilimleri Enstitüsü Dergisi (article, 2025-09-16)
Field: Materials Science — Materials Chemistry

CO₂ Adsorption in Cu₂BaSnS₄/Polyaniline Composites: A Synergistic Approach The incorporation of conductive polymers with chalcogenide-based materials has shown promising prospects in enhancing CO₂ adsorption performance. In this paper, a novel Polyaniline/Cu2BaSnS4 (PANI/CBTS) composite was synthesized by the polymerization of aniline inside the pores of Cu₂BaSnS₄ for investigating the synergistic effect of CBTS incorporation on CO₂ uptake and release behavior in PANI. All composite materials were prepared with varied content of CBTS, and addition of 5% of CBTS showed the most promising results. The studies via BET surface area revealed that introduction of CBTS in PANI optimizes the porosity of composite material along with its surface properties and results in enhancement of CO₂ adsorption capacity over pristine PANI. Meanwhile, the SEM and XRD analysis confirmed the homogeneous dispersion of CBTS particles in the composite and the crystalline integrity of CBTS. The adsorption-desorption cycles of CO₂ showed a sharp decrease in uptake following the addition of CBTS because the micro- and mesopores of PANI were blocked by CBTS particles, impeding the adsorption-desorption process. However, the as-received PANI/CBTS5 composite demonstrated relatively promising performance for CO₂ capture applications and opened up new avenues for the pursuit of effective and sustainable development in adsorbent materials. Adsorption ; Composite number ; Mesoporous material ; Porosity ; Polymerization ; Homogeneous ; Dispersion (optics) Covalent Organic Framework Applications ; Carbon Dioxide Capture Technologies ; Advanced Thermoelectric Materials and Devices
Authors: Graziano Rilievo | Haosen Miao | Aura Cencini | Mary Bortoluzzi | Simone Molinari | F. Vianello | Massimiliano Magro | Matteo Palma | Alessandro Cecconello
Source: Small Structures (article, 2025-12-31)
Field: Materials Science — Materials Chemistry

DNA‐Iron Oxide Templated Multifunctional Nanocarbon Networks The assembly of hybrid nanocomposites often leads to the emergence of new properties. For example, DNA‐scaffolded colloidal gold can exhibit chiroplasmonic signals, while nanocomposite‐integrated carbon nanotubes display gating properties. Here, we investigate the application of core–shell iron oxide‐DNA nanoparticles as a universal nanotechnological “glue” for the fabrication of extended carbon‐nanomaterial superstructures. The magnetic nanohybrid, i.e., the nanoglue, is produced by a simple self‐assembly process and its properties are tested using three different carbon‐based nanomaterials (CBNs): single‐wall carbon nanotubes, graphene flakes, and fullerene. In all cases, the generated micrometric architectures integrate the magnetic, optical, and colloidal properties of the nanoglue, further turning water‐insoluble CBNs into fully water‐dispersible nanocomposites (ca. 1 g L −1 ), and displaying photoresponsive properties, once organized in a device configuration. Atomic force microscopy and scanning electron microscopy characterizations show distinctive geometries associated with the specific CBN employed. In addition, while Raman spectroscopy investigations demonstrate the hybrid possess increased p‐type doping, fluorescence microscopy confirms green light emission. We envision the nanoglue presented in this study to be of general applicability for the construction of a variety of functional CBN architectures toward their potential integration into sensors, nanogates, and nanophotonic devices. Graphene ; Nanomaterials ; Carbon nanotube ; Raman spectroscopy ; Nanoparticle ; Nanocomposite ; Oxide ; Hybrid material ; Fabrication ; Nanostructure Carbon Nanotubes in Composites ; Carbon and Quantum Dots Applications ; Mesoporous Materials and Catalysis
Authors: Monika Zielińska–Pisklak | Adrianna Jakubiec | Łukasz Szeleszczuk | Marcin Gackowski
Source: International Journal of Molecular Sciences (article, 2025-12-15)
Field: Chemistry — Organic Chemistry

Germanium in Carbon Fullerenes: Quantum-Chemical Insights into Substitution, Adsorption, and Encapsulation Phenomena Germanium (Ge) incorporation profoundly modifies the structural and electronic characteristics of carbon fullerenes, giving rise to a diverse landscape of substitutional, exohedral, and endohedral Ge-fullerene architectures. Although experimental studies demonstrate that Ge can be introduced into fullerene matrices through nuclear recoil implantation and arc-discharge synthesis, only exohedral germylated derivatives have been structurally confirmed to date. Substitutional germanium-doped fullerene (Ge-C<sub>60</sub>) species remain experimentally elusive, with available evidence relying largely on radiochemical signatures and indirect spectroscopic data. In contrast, computational investigations provide a detailed and coherent picture of germanium doping across fullerene sizes, showing that Ge induces significant cage distortion, breaks local symmetry, narrows the highest occupied molecular orbital-lowest unoccupied molecular orbital (HOMO-LUMO) gap, and enhances charge localization at the dopant site. These electronic perturbations strongly increase the affinity of Ge-doped fullerenes for external guest molecules, leading to enhanced adsorption energies and distinct optical and transport responses in exohedral complexes. Theoretical studies of endohedral systems further indicate that Ge atoms or small clusters could form stable encapsulated species with unique electronic properties. Collectively, current evidence positions germanium-doped fullerenes as electronically versatile nanostructures with potential applications in sensing, optoelectronics, catalysis, and nanomedicine, while highlighting the need for definitive experimental synthesis and structural validation of substitutional Ge-fullerene derivatives. Fullerene ; Germanium ; Dopant ; Endohedral fullerene ; Doping ; Carbon fibers ; Electronic structure ; Nanostructure Fullerene Chemistry and Applications ; Graphene research and applications ; Carbon Nanotubes in Composites
Authors: Shengzhao Wang | Jin-Fan Song | Bin Liu
Source: Open Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Investigation of thermal conductivity and Raman spectra for HfAlB, TaAlB, and WAlB based on first-principles calculations Abstract The Raman spectra, thermal conductivity, and related physical properties of three MAB materials HfAlB, TaAlB, and WAlB are investigated by using first-principles calculations. The results reveal that all three materials possess a metallic layered structure, characterized by alternating stacks of network layers composed of transition metals M, B, and Al layers. The strong covalent bonds between B atoms and the metallic bonds of M−Al collectively determine the stability and electrical conductivity of these materials. In terms of lattice thermal conductivity, TaAlB (34.0 W/(m K)) and HfAlB (16.9 W/(m K)) exhibit relatively high values, while WAlB (3.5 W/(m K)) shows significantly smaller thermal conductivity due to enhanced phonon scattering resulting from strong anharmonicity. Raman spectroscopic analysis reveals the presence of nine Raman-active modes in each material. The peaks at low frequencies correspond to the vibrational modes of M and Al atoms, whereas the peaks at high frequencies are associated with the stretching vibrations of covalent bonds within B atoms. Furthermore, HfAlB and TaAlB demonstrate reduced phonon scattering, which aligns with their thermal conductivity results. Notably, this study elucidates the intrinsic relationships among atomic structures, chemical bonds, and thermal transport properties, thereby providing a theoretical foundation for the use of MAB materials in high-temperature applications, including thermal conduction and thermal barrier coatings. Raman spectroscopy ; Thermal conductivity ; Phonon ; Thermal conduction ; Covalent bond ; Raman scattering ; Molecular vibration ; Thermal ; Thermal stability MXene and MAX Phase Materials ; Boron and Carbon Nanomaterials Research ; Advanced ceramic materials synthesis
Authors: Anton A. Stepnov | Brenna Norton‐Baker | Esteban Lopez-Tavera | Ravindra Reddy Chowreddy | Vincent G. H. Eijsink | Gregg T. Beckham | Gustav Vaaje‐Kolstad
Source: bioRxiv (Cold Spring Harbor Laboratory) (preprint, 2025-07-13)
Field: Materials Science — Biomaterials

Production and evaluation of fluorophore-doped polymer substrates to screen for plastic-degrading enzymes Fast and sensitive analytical methods are the key to efficient screening of plastic-degrading enzymes. Here, we present a streamlined and affordable approach to assess the enzymatic deconstruction of insoluble synthetic polymers by blending them with a fluorescent dye, rhodamine 6G, and we evaluate this screening method using poly-(ethylene terephthalate) (PET) as a model material. Our results indicate that enzymatic depolymerization of the rhodamine-doped PET can be observed in a high-throughput fashion by following release of the fluorophore. The fluorescence data obtained during the hydrolysis of rhodamine-doped PET by 14 PET hydrolases, produced with a robotic platform, correlated with the quantitative chromatographic analysis of PET degradation products. Remarkably, the use of the rhodamine-loaded PET substrate resulted in negligibly low background signals even when detecting PETase activity in crude cell lysates, suggesting suitability for screening of a wide variety of samples. Encouraged by these results, we next produced a selection of polyethylene- and nylon-based materials loaded with rhodamine 6G. While rapid leaching of fluorophore observed with nylon substrates limits the utility of the method for detecting nylonase activity, the rhodamine-loaded polyethylene showed promising performance in passive diffusion tests, indicating that this latter substrate may be used to screen for polyolefin-degrading enzymes. Fluorophore ; Polymer ; Doping ; Enzyme ; Materials science ; Optoelectronics ; Chemistry ; Biochemistry ; Fluorescence ; Composite material ; Optics ; Physics biodegradable polymer synthesis and properties
Authors: Xiaoyan Huang
Source: International Journal of Education and Humanities (article, 2025-09-10)
Field: Materials Science — Materials Chemistry

Research on New Energy Recovery Technology based on Thermoelectric Effect Thermoelectric energy recovery technology converts industrial waste heat into electricity through Seebeck effect, but it faces the dual bottlenecks of material performance (low ZT value) and system efficiency (large interface loss). This study proposes a material-device-system three-level collaborative optimization strategy: at the material level, defect engineering and band modulation are used to enhance carrier mobility and suppress phonon transport; at the device level, gradient bonding interface and flexible structure design are used to enhance mechanical stability and electrical output performance; at the system level, intelligent collaborative control and multi-scene integration scheme are used to achieve thermal-electrical dynamic matching. The research results provide efficient solutions for industrial waste heat recovery, wearable equipment energy supply and other scenarios, and promote the engineering application of thermoelectric technology. Thermoelectric effect ; Electricity ; Interface (matter) ; Waste heat recovery unit ; Thermoelectric cooling ; Thermoelectric materials ; Thermoelectric generator ; Energy recovery ; Waste heat Advanced Thermoelectric Materials and Devices ; Gas Sensing Nanomaterials and Sensors ; Power Systems and Renewable Energy
Authors: Guillermo Marcos-Ayuso | David Quesada | Sara Fernández-Moyano | Carlos Robledo-Sánchez | Pablo Mauleón | Ramón Goméz Arrayás
Source: ChemRxiv (preprint, 2025-01-22)
Field: Chemistry — Inorganic Chemistry

Decoding Regioselectivity in Cu(I)-Catalyzed Borylation of Al-kynes: Insights from Machine Learning and Artificial Intelligence Vinyl boronates are highly valuable intermediates in chemical synthesis, extensively used in C‒C bond-forming reactions such as catalytic cross-coupling. Transition metal-catalyzed hydroboration of alkynes has emerged as a key method for synthesizing these building blocks. While classical approaches rely on noble metals like rhodium and iridium, copper-catalyzed hydroboration offers a sustainable and cost-effective alternative. This strategy utilizes bench-stable reagents under mild conditions, delivering highly stereoselective trans-vinylboronates. However, predicting regioselectivity re-mains a challenge due to the complex interplay of ligand structures, alkyne substitution patterns, and reaction conditions. To address this, we employed a combination of experimental data, high-throughput computational calculations, and ma-chine learning (ML) to develop predictive models for regioselectivity. Ligand and catalyst descriptors were derived from DFT calculations and literature databases, forming a robust dataset used to train ML algorithms. Further optimization proved effective in guiding experimental efforts by identifying promising ligands and improving hydroboration yields. This workflow integrates experimental and computational tools to achieve a stereocontrolled synthesis of substituted alkenyl boronates from alkynes. As a case study, we demonstrate the successful application of ML-guided optimization, reducing copper catalyst loading while improving yields and regioselectivity. Borylation ; Regioselectivity ; Decoding methods ; Catalysis ; Computer science ; Artificial intelligence ; Chemistry ; Combinatorial chemistry ; Organic chemistry ; Telecommunications Asymmetric Hydrogenation and Catalysis ; Catalytic Cross-Coupling Reactions ; Organoboron and organosilicon chemistry
Authors: R. Hasegawa | Arpita Varadwaj | Alexandre Lira Foggiatto | Masahito Niibe | Takahiro Yamazaki | Masafumi Horio | Yasunobu Ando | Takahiro Kondo | Iwao Matsuda | Masato Kotsugi
Source: Scientific Reports (article, 2025-11-10)
Field: Materials Science — Materials Chemistry

Automated elucidation of crystal and electronic structures in boron nitride from X-ray absorption spectra using uniform manifold approximation and projection X-ray absorption spectroscopy (XAS) provides valuable information on the structure and electronic states of materials. Its spectral profiles are complex, influenced by crystal structure and defects, and require extensive expertise for conventional analysis. This study presents an automated XAS analysis approach using various dimension reduction methods to characterize crystal and electronic structure. We show that, Uniform Manifold Approximation and Projection (UMAP), outperforms traditional methods such as Principal Component Analysis (PCA) and Multidimensional Scaling (MDS) in capturing the key features of complex spectra. Applying UMAP to simulated XAS spectra of boron nitride (BN), high-dimensional data can be precisely classified by crystal system, defect type, and structural dimensionality. By correlating UMAP-derived embeddings with electronic states, we identify nontrivial electronic properties. The successful application of this model to experimental data demonstrates its potential for autonomous structural identification, offering new possibilities for data-driven materials design and advancing novel material development. Boron nitride ; Projection (relational algebra) ; Electronic structure ; X-ray absorption spectroscopy ; Crystal (programming language) ; Principal component analysis ; Dimensionality reduction ; Absorption spectroscopy ; Nonlinear dimensionality reduction ; Spectral line Boron and Carbon Nanomaterials Research ; Machine Learning in Materials Science ; Graphene research and applications
Authors: Zhen Zhang | Xiaoyu Ji | Weijia Huang | Qingyun Mai | Du Cheng
Source: International Journal of Molecular Sciences (review, 2025-09-05)
Field: Materials Science — Materials Chemistry

Self-Assembly Strategies in Upconversion Nanoparticle-Based Nanocomposites: Structure Designs and Applications Self-assembly has emerged as a powerful bottom-up strategy for the construction of multifunctional nanocomposites based on upconversion nanoparticles (UCNPs). In contrast to epitaxial shell growth, self-assembly enables the modular integration of UCNPs with a broad spectrum of other functional nanomaterials. This characteristic makes it particularly attractive for various practical applications. This review provides a comprehensive overview of self-assembly methodologies for UCNP-based nanocomposites, including electrostatic interactions, hydrophobic interactions, covalent coupling, and specific biorecognition. The resultant nanohybrids exhibit a wide range of morphologies and functionalities, making them suitable for various applications, including multimodal imaging, bioimaging, advanced biosensing, smart nanocarriers for controlled molecular delivery, and orthogonal photoactivation for programmable therapy. Key recent studies are highlighted to elucidate the structure-function relationships and technological potential of these materials. Additionally, the current challenges, such as stability, reproducibility, and functional integration, and proposed future directions for the development of UCNP-based nanocomposites are further discussed. Photon upconversion ; Nanocomposite ; Nanoparticle ; Nanotechnology ; Materials science ; Computer science ; Optoelectronics Luminescence Properties of Advanced Materials ; Nanoplatforms for cancer theranostics ; Luminescence and Fluorescent Materials
Authors: Yong‐Zheng Chen | Ting Ma | Haibo Cui | Xu Zhang | Dan Liŭ | Yuli Yang | Xueqin Ran | Hua Wan | Zhongjie Tang | Jie Yang | Ya Lv
Source: Research Square (preprint, 2025-07-04)
Field: Chemistry — Organic Chemistry

Enantiodivergent Hydroxylation and Recognizable Kinetic of Halocompounds Hydroxylation ; Kinetic energy ; Chemistry ; Mathematical economics ; Mathematics ; Stereochemistry ; Physics ; Organic chemistry ; Enzyme ; Classical mechanics Chemical Reaction Mechanisms ; Asymmetric Synthesis and Catalysis ; Oxidative Organic Chemistry Reactions
Authors: Xiaoqian Huang
Source: Advances in Engineering Innovation (article, 2025-07-18)
Field: Materials Science — Materials Chemistry

An overview of PbS semiconductor quantum dot-based sensors With the extensive application of sensor technology in industrial, medical, environmental monitoring and other fields, traditional sensors are difficult to meet the requirements in terms of sensitivity, response speed and other aspects due to material limitations. Therefore, the development of new sensor technology has become an urgent task. Quantum Dots (QDs), as Zero-Dimensional (0D) nano-semiconductor materials, demonstrate significant potential in sensing applications due to their unique properties, including the quantum confinement effect. Among them, PbS Semiconductor Quantum Dots (PbS QDs) exhibit particularly outstanding performance. This paper focuses on PbS QD-based sensors. Based on their characteristics, such as quantum confinement and high specific surface area, it systematically elaborates on preparation methods and performance advantages. Combining application cases across multiple domains, it analyzes the principles and progress of PbS QDs in biosensors, photoelectric sensors, and others. Although PbS quantum dots offer numerous advantages in sensors, they suffer from drawbacks such as poor environmental stability and lattice mismatch in heterojunctions. Future research can address these issues through strategies like core-shell structure design and hybridization with two-dimensional materials. It reveals technical challenges, forecasts industrialization directions, and highlights their potential to break through traditional bottlenecks and enhance detection performance. Quantum dot ; Quantum ; Quantum sensor ; Semiconductor ; Semiconductor materials ; Carbon quantum dots Quantum Dots Synthesis And Properties ; Carbon and Quantum Dots Applications ; Chemical and Physical Properties of Materials
Authors: Yating Wang | Xigao Jian | Zhihuan Weng
Source: Journal of Composites and Biodegradable Polymers (article, 2025-11-17)
Field: Materials Science — Polymers and Plastics

Progress in Structural Design and Multifunction of Bio-based Epoxy Resin Composites Containing Dynamic Bonds Epoxy thermosets are widely used in coatings, adhesives, and composites because of their excellent mechanical strength, chemical resistance, and dimensional stability. However, their petroleum-based origin and permanent crosslinking raise concerns regarding environmental impact and human health. Bio-based epoxy systems and dynamic covalent chemistry (DCC) have therefore emerged as promising strategies to achieve sustainability and recyclability. Although many studies have explored dynamic epoxy networks, most reviews emphasize resin-level properties rather than their behavior in composite systems. This review aims to provide a focused and comprehensive overview of bio-based epoxy composites containing dynamic bonds, clarifying how dynamic exchange mechanisms influence molecular design and multifunctional performance. Key findings highlight the synergistic roles of different dynamic chemistries in enabling reprocessability, self-healing, recyclability, and enhanced structural robustness. By identifying structure–property relationships across various composite strategies, this review fills a critical gap in the literature and offers guidance for the rational design of next-generation biodegradable epoxy composites. Epoxy ; Thermosetting polymer ; Rational design ; Composite number ; Sustainability ; Dynamic mechanical analysis Polymer composites and self-healing ; Epoxy Resin Curing Processes ; Lignin and Wood Chemistry