jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Minhao Zhu | S. Li | Yin Zhang
Source: Materials Science (article, 2025-06-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Performance Analysis of Concrete Materials for Dam Body Energy Storage Modified by Graphene Oxide This study primarily focuses on the modification of concrete materials by incorporating graphene oxide (GO). The dispersion of GO in concrete was characterized through Fourier transform infrared spectrometer (FTIR) and scanning electron microscopy (SEM), and the ability of concrete specimens with varying GO content to endure mechanical and climate temperature challenges were investigated. Additionally, the energy conversion relationship during uniaxial compressive failure was analyzed. The experimental results show that when the GO content is 0.05 %, the top stress, top strain, ultimate strain, and elasticity modulus increase by 29.54 %, 23.41 %, 61.72 %, and 34.93 %, respectively, relative to the reference concrete. With a GO content of 0.03 %, the GO/recycled cement-based composite material exhibits the greatest strength improvement after 7 days of hydration. At a 0.02 % GO content, the GO/recycled cement-based composite material exhibits the most notable strength enhancement after 28 days of hydration. Relative to conventional concrete, GO substantially boosts the key characteristics of uniaxial compression tests, notably diminishing the rate at which elastic strain energy is discharged, increasing the dissipation energy, decreasing the brittleness, and augmenting the malleability and toughness of concrete. However, efficient dispersion and cost-effective production methods for GO have not yet been achieved, and there are no long-term engineering applications of GO-modified concrete. Further research into GO-modified concrete technologies is recommended to promote the practical application and production of GO-incorporated concrete composites. Graphene ; Materials science ; Structural material ; Solid mechanics ; Oxide ; Composite material ; Forensic engineering ; Nanotechnology ; Metallurgy ; Engineering Supercapacitor Materials and Fabrication ; Engineering and Technology Innovations ; Advanced Theoretical and Applied Studies in Material Sciences and Geometry
Authors: Sariwahyuni Sariwahyuni | Herlina Abdul Rahim | Hanim Istatik Badi’ah | Andi Haslinah | Mega Fia Lestari
Source: Science Get Journal. (article, 2025-10-16)
Field: Materials Science — Biomaterials

Fabrication of Hydrophobic Graphene-Cellulose Composite Paper Using Rice Husk Ash Silica This study presents the fabrication and characterization of a sustainable graphene–cellulose composite paper reinforced with rice husk ash (RHA)–derived amorphous silica. Silica was extracted via alkaline leaching–acid precipitation, yielding a porous, high-purity amorphous phase well-suited for reinforcement. Composite papers were prepared by incorporating varying loadings of graphene nanoplatelets (0.5–2 wt%) and silica (5–15 wt%) into cellulose pulp, followed by ultrasonication, vacuum filtration, and hot pressing. Structural and morphological analyses (FTIR, XRD, SEM) confirmed effective dispersion and strong filler–matrix interactions. The incorporation of graphene and silica significantly enhanced surface hydrophobicity, raising the water contact angle from 62.5° for neat cellulose to 152.7°—indicative of a near-superhydrophobic state. Mechanical testing revealed an optimal formulation (1 wt% graphene + 10 wt% silica) that improved tensile strength by 42% and Young’s modulus by 36% compared to neat cellulose. Higher filler concentrations slightly reduced tensile strength due to filler agglomeration. This work demonstrates a valorization pathway for low-cost agricultural residues to produce eco-friendly composite materials with superior mechanical and surface properties, suitable for applications in packaging, filtration, or protective coatings. Ultimate tensile strength ; Composite number ; Husk ; Fabrication ; Graphene ; Filler (materials) ; Dispersion (optics) ; Cellulose Advanced Cellulose Research Studies
Authors: Akiyoshi Kai | Tiffany T. Nguyen | Robin Grotjahn
Source: ChemRxiv (article, 2025-08-26)
Field: Chemistry — Inorganic Chemistry

Assessment of Strong-Correlation Corrected Range-Separated Local Hybrid Functionals for Metalloenzyme Reactions Accurately modeling the complex electronic structure of metalloenzyme active sites remains a significant challenge for density functional theory (DFT). The MME55 test set [J. Chem. Theory Comput. 2023, 19, 8365] is a recent benchmark providing high-level DLPNO-CCSD(T)/CBS reference values for large, practically relevant metalloenzyme models with up to 116 atoms. So far, the best-performing rung-4 hybrids were MPW1B95-D3(BJ) with a mean absolute error (MAE) of 2.67 kcal/mol and ωB97M-V (2.78 kcal/mol). This work focuses on range-separated local hybrids (RSLHs), a recent class of rung-4 functionals that use both a real-space dependent and inter-electronic distance dependent admixture of exact (Hartree-Fock-like) exchange. Strong-correlation corrected RSLHs (scRSLHs) based on real-space non-dynamical correlation models are also assessed. The best-performing functional is the scRSLH ωLH23tdB-D4 with an MAE of 2.46 kcal/mol. Overall, the results reflect a systematic improvement in accuracy along the functional development series from LH to RSLH to scRSLH. However, our analysis also indicates that the real-space non-dynamical correlation model is not the primary driver of this improvement, which is instead dominated by other features of the functional design. Additionally, we studied (sc)(RS)LHs for the ENZYMES22 set of enzyme reactions comprising metal-free active site models as well as the ECR20 benchmark of net reaction energies of enzyme catalyzed reactions. MAEs of 1.45 kcal/mol and 0.63 kcal/mol confirm ωLH23tdB-D4 as one of the top-performing functionals for these sets. Due to inaccuracies in the original CCSD(T)/aug-cc-pVDZ + [SCS-MP2/aug-cc-pVTZ - SCS-MP2/aug-cc-pVDZ] references values for the ECR20 set, we devise new canonical CCSD(T)/CBS reference values using a aug-cc-pVXZ (X = D, T, Q) based basis set extrapolation. Because scRSLHs have only very recently emerged, this benchmark study is accompanied by critical assessments of their use as a practical tool. We analyze the grid dependence of their semi-numerical implementation in Turbomole and evaluate the computational cost and parallel scaling on a shared-memory OpenMP architecture using up to 192 physical CPU cores. Range (aeronautics) ; Correlation ; Chemistry ; Statistical physics ; Mathematics ; Physics ; Stereochemistry ; Materials science ; Geometry Radioactive element chemistry and processing
Authors: Diyaa Hussein | Fouad Nimar | Ali Ben Ahmed
Source: University of Thi-Qar Journal of Science (article, 2025-12-28)
Field: Materials Science — Materials Chemistry

Tuning the Electronic and Chemical Properties of Graphene Quantum Dots via CO2 Adsorption: Insights from DFT Calculations The effects of edge modification with carbon dioxide (CO2) on the electronic and structural properties of graphene quantum dots (GQDs) are analyzed in this work with density functional theory. Pristine GQDs and GQDs with one to four AC molecules edge modification are examined for their energetic and chemical properties. The study reveals a substantial reduction in the energy gap through CO2 edge modification, with a minimum of 91.2% energy gap reduction for GQDs modified with four CO2 molecules. Changes to the bandgap modulated the Fermi level, highest occupied molecular orbital and the lowest unoccupied molecular orbital energies, showing the electronic properties of GQDs could be tuned by edge engineering. Furthermore, global chemical descriptors (ionization potential, electronic affinity, chemical hardness, and electrophilicity) at the edge modification were all notably affected. Edge modification with CO2 was found to increase electrophilicity and lower chemical hardness, resulting in GQDs exhibiting higher inherent activity and greater electron-accepting ability. The results presented in this study demonstrate that edge modification again CO2 provides a powerful vehicle for tuning the electronic and chemical behavior of GQDs and suggest the use of GQDs as an advanced candidate for electronics and sensing at the nanoscale. Graphene ; Quantum dot ; Density functional theory ; Electronic structure ; Fermi level ; Band gap ; Enhanced Data Rates for GSM Evolution ; Molecule ; HOMO/LUMO Carbon and Quantum Dots Applications ; Graphene research and applications ; Graphene and Nanomaterials Applications
Authors: Josef Rizell | Victor Vanpeene | Martina Olsson | Jan Jamroz | Valentin Vinci | Olga Stamati | Julie Villanova | Sandrine Lyonnard | Aleksandar Matic
Source: ChemRxiv (preprint, 2025-07-23)
Field: Chemistry — Spectroscopy

Revealing Li growth modes using X-ray nano-tomography To pave way for application of Li-metal anodes in high energy density batteries the evolution of the 3D structures formed during charging needs accurate characterization inside working cells. The growth of porous, weakly connected structures is directly linked to the poor cycle life of Li-metal batteries. Here, we present the first time-resolved analysis of the lithium metal structural evolution in 3D with sub-micron spatial resolution using in situ X-ray nano-tomography. This enables the growth mechanisms of entangled lithium morphologies to be studied both qualitatively and quantitatively. We identify distinct growth modes of needle-like and sheet-like structures, where segments are elongated at the tip, base, kinks or edges simultaneously with minimal coarsening. Different growth modes, and the transition between them, are linked to local current density variations and SEI evolution, highlighting time resolved 3D morphological characterization as an avenue to understand the mechanisms of Li deposition. Nano- ; X-ray ; Tomography ; Materials science ; Nanotechnology ; Optics ; Physics ; Composite material Advanced NMR Techniques and Applications
Authors: Karnjit Parmar | Seth A. Bawel | Mihai V. Popescu | Binh Khanh | Jacob C. Timmerman | Bilal Altundas | Robert S. Paton | Scott E. Denmark
Source: ChemRxiv (preprint, 2025-08-26)
Field: Chemistry — Organic Chemistry

The Atroposelective Iodination of 2-Amino-6-arylpyridines Catalyzed by Chiral Disulfonimides Actually Proceeds via Brønsted Base Catalysis: A Combined Experimental and Computational Study A thorough mechanistic investigation into the disulfonimide (DSI)-catalyzed atroposelective iodination of 2-amino-6-arylpyridines with N-iodosuccinimide is described. While initially hypothesized to proceed via Brønsted-acid catalysis through activation of NIS, experimental evidence led us to reconsider the possible function of the DSI catalyst. We now propose a mechanism in which the conjugate base of the DSI functions instead as a Brønsted-base, with the rate and stereodetermining step involving an enantioselective deprotonation of a Wheland intermediate. The experimental data was used to initiate a DFT exploration of the reaction mechanism, which after thorough analysis of the transition state structures and reaction coordinate confirmed our revised hypothesis. The unique structural features of the highest performing catalyst were explored further with a chemoinformatics derived workflow, leading to a highly detailed elucidation of those factors contributing to the origin of enantioselection. Catalysis ; Halogenation ; Base (topology) ; Chemistry ; Brønsted–Lowry acid–base theory ; Combinatorial chemistry ; Medicinal chemistry ; Organic chemistry ; Mathematics Axial and Atropisomeric Chirality Synthesis ; Molecular spectroscopy and chirality
Authors: Prateek R. Srivastava
Source: International Journal for Research in Applied Science and Engineering Technology (article, 2025-07-09)
Field: Materials Science — Biomaterials

Advances in Biomaterials: Classification, Applications, and Emerging Trends Biomaterials have revolutionized modern medicine by enabling the repair, replacement, or regeneration of tissues and organs. This review summarizes recent advances in biomaterials, categorizing them into metals, ceramics, polymers, and composites, and highlighting their respective roles in biomedical applications. Special emphasis is placed on biocompatibility, mechanical properties, degradation behaviour, and interaction with biological systems. Recent innovations such as bioactive materials, smart biomaterials, and tissue-engineered scaffolds are discussed. The paper concludes with a perspective on future directions and the growing convergence of biomaterials with nanotechnology, 3D printing, and regenerative medicine. Computer science ; Data science Silk-based biomaterials and applications
Authors: S. K. Kadian
Source: International Journal of Chemical Studies (article, 2025-11-01)
Field: Materials Science — Materials Chemistry

Synergistic activity of metal nanoparticles with antibiotics: A novel approach against drug-resistant bacteria In recent decades, the advent of antimicrobial drugs and their subsequent iterations has undoubtedly delivered significant alleviation to individuals. Nevertheless, it is crucial to recognize the concerning menace posed by antimicrobial resistance, specifically in developing nations. The utilisation of antibiotics in the management of various ailments has the potential to provoke the occurrence of antibiotic resistance among microorganisms. The phenomenon of pathogens acquiring resistance to newly developed antibiotics over time has been observed. However, it has been proposed that nanotechnology may be a potential answer to this issue. There exists a diverse array of potential applications, which include biosensing, bioimaging, and tailored medicine administration. Numerous nanoparticles with significant biological applications have been extensively examined, encompassing metallic nanoparticles, polymeric nanoparticles, micelles, quantum dots, liposomes, and dendrimers. Metallic nanoparticles have exhibited notable efficacy as carriers for antibacterial pharmaceuticals. Researchers have detected an enhancement in antibacterial activity by loading or capping antibacterial chemicals onto metallic silver nanoparticles. This finding holds significant potential in addressing the challenge posed by antibiotic-resistant bacteria. Antimicrobial ; Antibiotics ; Antibacterial activity ; Nanoparticle ; Bacteria ; Antibiotic resistance ; Metal Nanoparticles: synthesis and applications ; Antimicrobial agents and applications ; Gold and Silver Nanoparticles Synthesis and Applications
Authors: Karl‐Michael Weitzel
Source: ChemPhysChem (review, 2025-01-14)
Field: Materials Science — Materials Chemistry

Energy Landscapes in Chemical Reactions and Transport Both, molecular chemical reactions and transport of atoms in solid media are determined by the energy landscape in which the seemingly different processes take place. Chemical reactions can be described as cooperative translocation of two chemical entities on a common potential energy surface. Transport of atoms in a solid can be envisaged as the translocation of a single particle in the potential energy landscape of all other particles constituting the solid. The goal of this manuscript is to demonstrate common grounds but also distinct differences in the physico-chemical processes, their experimental quantification and their theoretical modelling. This work will span the range from the historical foundations all the way to the current challenges. While scientists at the beginning of the 20<sup>th</sup> century where commonly active in both fields, e. g., Wilhelm Jost has pioneered and shaped the field of transport in solids and reaction kinetics in Germany, the fields have drifted apart for the last 50 decades. It is now time to bring the fields together again. Ultimately, it is suggested that knowledge gained in the field of transport may in fact stimulate advancement in the field of molecular reactivity and vice versa. Here, the energy landscapes are pivotal for knowledge-based advancement. Energy transport ; Chemistry ; Environmental science ; Chemical physics ; Engineering physics ; Physics Machine Learning in Materials Science ; Nuclear Physics and Applications ; Advanced Chemical Physics Studies
Authors: Vladislav A. Ionin | Yuriy N. Malyar | Valentina S. Borovkova | Dmitriy V. Zimonin | Аleksandr S. Kazachenko
Source: Antioxidants (article, 2025-05-09)
Field: Materials Science — Biomaterials

TEMPO-Oxidized Spruce Galactoglucomannan–Biopolymer with Enhanced Antioxidant Activity and Selective Heavy-Metal Sorption This study examines galactoglucomannan, a well-studied biopolymer isolated from Siberian spruce (<i>Picea obovata</i> Ledeb). Due to its structure, abundant with hydroxyl groups, galactoglucomannan's properties, such as heavy-metal ion affinity, are considered to be mediocre. Nevertheless, there are various ways to enhance its functionality via oxidative TEMPO/NaBr/NaOCl processing. This work is concerned with the determination of the oxidation effect on the structure and performance properties, such as thermal decomposition behavior, antioxidant activity, and selective heavy-metal sorption. In the results, TEMPO-oxidized galactoglucomannan yields vary in the range of 78.3 ± 6.4 wt.%. The carboxylate group in the oxidized derivative represents up to 0.084 g/1 g of the sample. According to antioxidant activity tests, the oxidized galactoglucomannan exceeds the initial sample in terms of hydroxyl radical scavenging ability. The spectral characteristics of the initial and oxidized galactoglucomannan samples reveal the differences in absorption units (1725, 1610, and 1371 cm<sup>-1</sup>). The preservation of the polymeric structure was confirmed by the gel permeation chromatography analysis results. The heavy-metal ion capacity of galactoglucomannan is higher for the oxidized derivative, which demonstrated Cd<sup>2+</sup>, Fe<sup>2+</sup>, Cu<sup>2+</sup>, and Pb<sup>2+</sup> adsorption values of 166.8 mg/g, 142.8 mg/g, 150.0 mg/g, and 199.2 mg/g, accordingly. The obtained result of the competitive heavy-metal ion adsorption of oxidized galactoglucomannan also exceeds its initial form, as characterized by its summary 143.1 mg/g capacity. Chemistry ; Sorption ; Biopolymer ; Adsorption ; Metal ; Metal ions in aqueous solution ; Organic chemistry ; Carboxylate ; Nuclear chemistry ; Polymer Nanocomposite Films for Food Packaging ; biodegradable polymer synthesis and properties ; Polysaccharides and Plant Cell Walls
Authors: Zhurun Ji | Mark E. Barber | Ziyan Zhu | Carlos R. Kometter | Jiachen Yu | Kenji Watanabe | Takashi Taniguchi | Mengkun Liu | Thomas Devereaux | Benjamin E. Feldman | Zhi‐Xun Shen
Source: Nature Communications (article, 2025-10-17)
Field: Materials Science — Materials Chemistry

Local microwave sensing of excitons and their electrical environment Excitons in atomically thin transition metal dichalcogenides (TMDs) possess intriguing optical properties, drawing interest for both technology and fundamental research. However, as the demands for nanodevice applications and the exploration of fundamental physics push toward smaller, subwavelength scales, studying them locally is challenging. In this work, we introduce a cryogenic scanning probe photoelectrical sensing technique, termed exciton-resonant microwave impedance microscopy (ER-MIM), to measure the excitonic responses in a monolayer MoSe<sub>2</sub> device at 1.5K. From the microwave signal changes, we identify exciton polarons and their Rydberg states. Building on these observations, we systemically reveal the local and nonlocal effects of carrier density, inhomogeneous electric fields, as well as dielectric screening on excitons, beyond the reach of conventional probes. By further integrating deep learning techniques, we precisely extracted the electrical parameters surrounding excitons, demonstrating a quantified, exciton-assisted nanoscale electrometry. Our results provide new insight into exciton-environment interactions, establish ER-MIM as a powerful optoelectronic sensing platform, and open avenues for exciton-based quantum control and device technologies. Exciton ; Nanodevice ; Microwave ; Nanophotonics ; Monolayer ; Plasmon ; Dielectric ; SIGNAL (programming language) ; Polaron 2D Materials and Applications ; Topological Materials and Phenomena ; Molecular Junctions and Nanostructures
Authors: Mahesh Yadlapati
Source: European Journal of Computer Science and Information Technology (article, 2025-04-15)
Field: Materials Science — Polymers and Plastics

Self-Healing Materials: A Breakthrough in Material Science Self-healing materials represent a revolutionary advancement in material science, offering innovative solutions to challenges across multiple industries through their ability to autonomously repair damage. Drawing inspiration from biological systems, these materials employ various healing mechanisms including microencapsulation, vascular networks, intrinsic self-healing, and shape memory behaviors. Their applications span infrastructure, aerospace, electronics, healthcare, and consumer goods, significantly enhancing product durability and sustainability. Despite their potential, self-healing materials face challenges in production scaling, performance optimization, environmental impact, and long-term stability. Current research focuses on developing multi-functional capabilities, environmentally friendly formulations, adaptive response systems, and smart monitoring technologies. As these materials continue to evolve, they promise to transform our approach to material durability and functionality through integration with emerging technologies like artificial intelligence and advanced manufacturing, ultimately creating more sustainable and resilient products across all sectors. Materials science ; Self-healing material ; Self-healing ; Nanotechnology ; Medicine ; Alternative medicine Polymer composites and self-healing ; Fuel Cells and Related Materials
Authors: Nguyen Thi Hoang Phuong | Nguyễn Văn Hiệu | Xuan Nguyen Thi Thanh | Phien Nguyen Ngoc
Source: Informatica (review, 2025-01-28)
Field: Chemistry — Analytical Chemistry

Advances in Machine Learning Framework for Near-Infrared Spectroscopy: A Taxonomic Review on Food Quality Assessment This review taxonomically analyzes and evaluates recent advances in machine learning (ML) frameworks applied to near-infrared spectroscopy (NIRS) for food quality assessment. Through a comprehensive literature search across IEEE Explore, ScienceDirect, and Springer (2021-2024), we examine key framework components: data acquisition, public datasets, preprocessing, wavelength selection, and advanced ML architectures. Our analysis reveals the current state: miniaturized devices and multi-device data collection are expanding spectral coverage, while public datasets focus mainly on nutritional indices, lacking safetyrelated data. Framework-wide challenges persist in device compatibility, dataset comprehensiveness, and model interpretability. Recent advances show promising developments through: specialized deep learning architectures achieving 97-100% accuracy, data transformation techniques (2D-COS, GAFD) enhancing interpretability, hybrid traditional-deep learning models, and effective transfer learning for cross-device applications. Based on these insights, we propose three critical research directions: expanding food safety datasets through regulatory partnerships, developing multi-level fusion for heterogeneous device data, and creating automated techniques for model optimization and interpretability. These directions are vital for advancing ML-NIRS applications in food quality assessment, improving both efficiency and reliability Quality assessment ; Quality (philosophy) ; Computer science ; Infrared spectroscopy ; Machine learning ; Chemistry ; Engineering ; Evaluation methods ; Epistemology ; Reliability engineering ; Philosophy Spectroscopy and Chemometric Analyses ; Spectroscopy Techniques in Biomedical and Chemical Research ; Advanced Chemical Sensor Technologies