jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Risheng Pei | Joé Petrazoller | Achraf Atila | Simon Arnoldi | Lei Xiao | Xiaoqing Liu | Hexin Wang | Sandra Korte‐Kerzel | Stéphane Berbenni | Thiebaud Richeton | Julien Guénolé | Zhuocheng Xie | Talal Al-Samman
Source: Acta Materialia (article, 2026-01-20)
Field: Materials Science — Biomaterials

Solute co-segregation mechanisms at low-angle grain boundaries in magnesium: A combined atomic-scale experimental and modeling study Solute segregation at low-angle grain boundaries (LAGBs) critically affects the microstructure and mechanical properties of magnesium (Mg) alloys. In modern alloys containing multiple substitutional elements, understanding solute-solute interactions at microstructural defects becomes essential for alloy design. This study investigates the co-segregation mechanisms of calcium (Ca), zinc (Zn), and aluminum (Al) at a LAGB in a dilute Mg-0.23Al-1.00Zn-0.38Ca (AZX010) alloy by combining atomic-scale experimental and modeling techniques. Three-dimensional atom probe tomography (3D-APT) revealed significant segregation of Ca, Zn, and Al at the LAGB, with Ca forming linear segregation patterns along dislocation arrays characteristic of the LAGB. Clustering analysis showed increased Ca–Ca pairs at the boundary, indicating synergistic solute interactions. Atomistic simulations and elastic dipole calculations demonstrated that larger Ca atoms prefer tensile regions around dislocations, while smaller Zn and Al atoms favor compressive areas. These simulations also found that Ca–Ca co-segregation near dislocation cores is energetically more favorable than other solute pairings, explaining the enhanced Ca clustering observed experimentally. Thermodynamic modeling incorporating calculated segregation energies and solute-solute interactions accurately predicted solute concentrations at the LAGB, aligning with experimental data. The findings emphasize the importance of solute interactions at dislocation cores in Mg alloys, offering insights for improving mechanical performance through targeted alloying and grain boundary engineering. Grain boundary ; Dislocation ; Atom probe ; Alloy ; Microstructure ; Embedded atom model ; Molecular dynamics ; Dipole ; Atom (system on chip) Magnesium Alloys: Properties and Applications ; Microstructure and mechanical properties ; Aluminum Alloy Microstructure Properties
Authors: Tarun Madan Kanade | Susmita Suresh Pagare
Source: Research Square (preprint, 2026-02-09)
Field: Materials Science — Materials Chemistry

Sustainable Input Management Through IoT And Green Nanotechnology in Organic Farming Agrochemical ; Sustainable agriculture ; Agriculture ; Plant disease ; Antibacterial activity ; Organic farming ; Integrated farming ; Sprayer Nanoparticles: synthesis and applications ; Biosensors and Analytical Detection ; Polymer-Based Agricultural Enhancements
Authors: Amber Maria | Dr.Muhammad Zubair | Muhammad Jawad | Babar Khan | Dilshad Fatima
Source: Journal of medical & health sciences review. (article, 2026-01-17)
Field: Materials Science — Materials Chemistry

&lt;b&gt;Biogenic Synthesis and Characterization of Copper Nanoparticles Using &lt;/b&gt;&lt;b&gt;&lt;i&gt;Lactobacillus paracasei&lt;/i&gt;&lt;/b&gt;&lt;b&gt; and Their Potential for Diabetic Wound Healing&lt;/b&gt; Diabetes mellitus, characterized by chronic hyperglycemia, increases susceptibility to infections and impairs wound healing. Current treatment options often demonstrate limited efficacy or fail to provide a definitive cure. Nanotechnology presents a promising approach for the development of novel therapeutic materials, particularly in the field of medicine. Among various nanomaterials, copper nanoparticles have gained significant attention due to their unique physicochemical properties and potential biomedical applications. This study investigates the biogenic synthesis of CuNPs using the supernatant of Lactobacillus paracasei and evaluates their therapeutic potential. The biosynthesis of CuNPs through microbial-mediated processes offers an environmentally sustainable and cost-effective alternative to conventional chemical methods. Herein, CuNPs were synthesized using the supernatant of L. paracasei, exploiting its reducing and stabilizing properties. The synthesis was optimized using different concentrations of CuSO₄, with 0.1 M identified as the optimal concentration, as indicated by a color change from blue to dark brown or black. Characterization techniques, including UV–Vis spectroscopy, Fourier transform infrared spectroscopy, scanning electron microscopy, and X-ray diffraction, were employed to analyze the synthesized CuNPs. The UV–Vis absorption spectra exhibited a peak at 280 nm, confirming the formation of CuNPs, while SEM analysis validated their spherical morphology at the 0.1 M CuSO₄ concentration. The biosynthesized CuNPs demonstrated remarkable therapeutic efficacy, including anticancer, antidiabetic, antimicrobial, antioxidative, and anti-inflammatory properties. Additionally, cytotoxicity assays were conducted to evaluate their potential anticancer activity against HepG2 liver cancer cell lines. These findings highlight the potential of L. paracasei-mediated CuNPs as promising therapeutic agents in healthcare and medicine, paving the way for future biomedical applications. Nanoparticle ; Cytotoxicity ; Fourier transform infrared spectroscopy ; Characterization (materials science) ; Copper ; Lactobacillus paracasei Nanoparticles: synthesis and applications ; Graphene and Nanomaterials Applications ; Wound Healing and Treatments
Authors: Zhassulan Ashkeyev | Violetta Andreyachshenko | Maxat Abishkenov | Aman Kamarov
Source: Material and Mechanical Engineering Technology (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

Stress State and Contact Pressure during Asymmetrical Rolling of Thick Sheets Asymmetrical rolling is one of the modern methods of stabilizing the microstructure during the rolling process. The implementation of this process ensures an increase in the mechanical properties of rolled products, reduces texture and contributes to obtaining a more uniform microstructure. In this work, the stress state during asymmetrical rolling of thick sheets is studied and the contact pressure is determined by calculation methods. To study the stress state, the slip line method and velocity hodograph were used. Contact pressure was calculated using the slip line method. and joint solution of differential equations of equilibrium and plasticity conditions. It was revealed that in the zone of plastic deformation, compressive stress components prevail, in contrast to the traditional method of rolling in cylindrical rolls, where tensile stresses arise in the axial central zone, which can lead to destruction and elongation of grains in the rolling direction. Analysis of the calculation of contact pressures shows that the relative difference in the values of the specific contact pressures of the metal on the rolls during asymmetric rolling, calculated by the slip line method and the joint solution of differential equilibrium equations and plasticity conditions is insignificant, i.e. does not exceed 6%, which indicates the reliability of the results obtained. During asymmetrical rolling of a strip with a wide deformation zone, due to the occurrence of shear deformations, the neutral height shifts to the exit from the deformation zone, and it is even possible that there is no neutral zone Plasticity ; Slip (aerodynamics) ; Hodograph ; Ultimate tensile strength ; Shakedown ; Elongation ; Shear stress ; Shear (geology) ; Microstructure Microstructure and mechanical properties ; Metallurgy and Material Forming ; Diverse Industrial Engineering Technologies
Authors: Muneer Ahamath J.
Source: International Journal of Modern Scientific Discoveries (article, 2026-03-20)
Field: Materials Science — Polymers and Plastics

Sustainability-Driven Material Selection in Rubber Manufacturing: A Comparative Assessment of Vulcanized Rubber and Thermoplastic Elastomers The production industry of rubber faces an immense change based on the growth of environmental control, resource limitation, and the need for sustainable material manufacturing. Conventional vulcanized rubber, despite being capable of being more mechanically strong and thermally stable, depends on permanently binding mechanisms, making it harder to recycle and raising the end-of-life environmental load. Conversely, Thermoplastic Elastomers (TPEs) have already appeared as promising alternatives because they can be melted down and have a stronger possibility to recover the materials. In this work, we can discuss a comparative evaluation of vulcanized rubber and thermoplastic elastomers, which are both sustainability-based approaches, and through the material processing pathways, the environmental impact, recyclability, and performance in the life cycle. The approach undertaken combines both a qualitative analysis of the polymerization and processing mechanisms, along with a comparative analysis of the manufacturing efficiency, energy usage, and waste control. A significant release is that vulcanized rubber offers long-term durability and high-performance attributes that can be applied in high-stress applications, but requires more processing energy and fewer reuses. Thermoplastic elastomers also have high processing efficiency, less manufacturing cycle time, and better recyclability, which makes them have a low environmental impact throughout their lifecycle. From a sustainability perspective, TPEs have benefits in closed-loop production and decreased waste of materials, and vulcanized rubber is important to use in cases that demand extreme mechanical performance. The research indicates the essential tradeoffs between performance and sustainability, as well as offers information that can be used as a guide in the selection of materials in the rubber manufacturing systems concerned with environmental concerns. Vulcanization ; Thermoplastic elastomer ; Natural rubber ; Elastomer ; Sustainability ; Thermoplastic ; Thermoplastic polymer Polymer Nanocomposites and Properties ; Polymer Science and PVC ; Polymer composites and self-healing
Authors: Sondos Lotfy | Mohamed M. Aboelnga | E.A. Moawed | Elsayed Elbayoumy
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Nitrogen-doped carbon quantum dots as fluorescent sensor for doxorubicin and chlortetracycline: experimental and DFT insights The accurate and rapid detection of clinically vital but potentially toxic pharmaceutical residues, such as the anticancer agent Doxorubicin (DOX) and the broad-spectrum antibiotic Chlortetracycline (CTC), is essential for therapeutic drug monitoring and environmental safety. This work presents the development of a novel fluorescent sensor based on nitrogen-doped carbon quantum dots (NEDA-CQDs) synthesized <i>via</i> a simple hydrothermal method using <i>N</i>-(1-naphthyl) ethylenediamine (NEDA) and citric acid (CA) as precursors. The obtained CQDs exhibited excellent aqueous dispersibility, strong blue fluorescence with a quantum yield (QY) of 2.7%, and high photostability. Comprehensive characterization revealed uniform quasi-spherical nanoparticles enriched with amino (NH<sub>2</sub>), hydroxyl (OH), and carboxyl (COOH) functionalities. The NEDA-CQDs exhibited remarkable fluorescence quenching in the presence of DOX and CTC, allowing for their quantitative detection with limits of detection (LOD) of 4.02 µM and 2.53 µM, respectively. Stern-Volmer analysis demonstrated highly linear quenching behavior, indicating a combined static quenching and inner filter effect (IFE) mechanism. Application to human serum and urine samples resulted in excellent recoveries ranging from 93.65% to 106.34%, highlighting the practical utility of the sensor. Density functional theory (DFT) calculations further elucidated the sensing mechanism, demonstrating strong binding energies, significant HOMO-LUMO gap reductions, Fermi level shifts, and enriched non-covalent interactions (NCI), including π-π stacking and hydrogen bonding. Reduced density gradient (RDG) and NCI analyses confirmed the formation of a stable drug-sensor complex, consistent with the experimentally observed fluorescence quenching. Overall, the synergy between experimental findings and theoretical insights establishes NEDA-CQDs as an efficient, low-cost, and robust fluorescent nano-sensor for monitoring DOX and CTC in biological and environmental matrices. Doxorubicin ; Carbon quantum dots ; Quantum dot ; Fluorescence ; Drug ; Carbon fibers Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Melamine detection and toxicity
Authors: Saraswati Sharma | Rameshwari Verma | Santosh Kumar Verma | Piyush Kumar Thakur | Man Vir Singh | Divakara S | K.P. Rakesh | Kothanahally S Sharath Kumar
Source: Drug Development Research (article, 2026-02-09)
Field: Chemistry — Organic Chemistry

Azole Amide Analogues as Antibacterial Agents Against Methicillin‐Resistant <i>Staphylococcus aureus</i> and Its Structure‐Activity Relationship Studies Methicillin-resistant Staphylococcus aureus (MRSA) is a well-known cause of serious skin and soft tissue infections, representing a significant global public health threat. The rapid development of MRSA resistance to all known antibiotics is the biggest concern. Therefore generating new anti-MRSA agents is the need of the present hour. Azoles combined with amides are well-known structures for developing compounds that exhibit antimicrobial effects against MRSA. Molecular hybridization, which involves combining various heterocyclic pharmacophores into a single molecular hybrid, offers a promising way for creating new antibacterial agents. In view of this, numerous attempts were made to incorporate various heterocyclic systems into azole nucleus bearing amide groups, which were then tested for antibacterial activity. This review outlines the advancements made over the past ten years regarding azole amide derivatives that exhibit extensive antibacterial properties against various MRSA strains. Specifically, we focused on the antibacterial property of structurally diverse azole analogues, such as thiazole, imidazole, oxadiazole, triazole, and pyrazole amides against MRSA and examined structure-activity relationship (SAR) studies. Azole ; Pharmacophore ; Amide ; Staphylococcus aureus ; Antimicrobial ; Antibacterial agent ; Pyrazole Synthesis and biological activity ; Synthesis of Tetrazole Derivatives ; Synthesis and Reactivity of Heterocycles
Authors: Mohammad Shabaz | P. Megana Santhoshi | Manohar Bali | Sibo Qiao | Mohammad Shabbir Alam | Mustufa Haider Abidi | Hisham Alkhalefah
Source: SLAS TECHNOLOGY (article, 2026-02-20)
Field: Materials Science — Materials Chemistry

Graphene-based SPR biosensor in octagon-cross-shaped optimized with Au-Ag and SiC ceramic nanomaterials investigation for cancerous cells and single-cell RNA detection Through the study of human genetic diversity, it can be predicted that complex traits, such as height and obesity, will be demonstrated. With the development of a new design technique using Surface Plasmon Resonance (SPR) for cancer cell detection and RNA single detection, the current work has been undertaken. The shape of the octagon and cross made the resonance design of the current SPR sensor work, and the sensitivity rates are distributed within a 100 nm interval of the UV region, from 2280 to 2380 nm. The output sensitivity rates for the current work show 357.14 nm/RIU achieved for the cancerous Blood (Jurkat) and 350 nm/RIU is the Skin (Basal) cancerous cell with gold and silver (Au-Ag) composition over Silicon carbide (SiC) substrate. The quality factors reached 1167.5 and 1166.5 for the two detected cancerous cells of Jurkat and Basal, respectively. The current SPR work is explored with the transmission output lines and based on the used refractive index values of the biomolecules. The sections of the proposed biosensor will present design structure, the lithography section, the analysis, and the comparison sections. With other cancer cell detection in the human body, like breast, cervical, and adrenal glands, and other biomolecules can be detected, as the applications of the current biosensor. Moreover, with the study of systems genetics, we can also explore the organism-level variations and the importance of these genetic influences in environmental diversity. Biosensor ; Surface plasmon resonance ; Silicon carbide ; Nanomaterials ; Jurkat cells ; Miniaturization ; Biomolecule ; Etching (microfabrication) Graphene research and applications ; Graphene and Nanomaterials Applications ; Electrochemical sensors and biosensors
Authors: Tomohiro Nabika | Yui Hayashi | Masato Okada
Source: arXiv (Cornell University) (article, 2026-03-23)
Field: Materials Science — Materials Chemistry

GPU-Accelerated Sequential Monte Carlo for Bayesian Spectral Analysis Bayesian spectral deconvolution provides a data-driven framework for mathematical model selection and parameter estimation from spectral data. Although highly versatile, it becomes computationally expensive as the number of model parameters, data points, and candidate models increases, often rendering practical applications infeasible. We propose a GPU-accelerated approach in which a sequential Monte Carlo sampler (SMCS) is run in parallel on a GPU to perform Bayesian model selection of the number of spectral peaks and Bayesian estimation of peak-function parameters. Numerical experiments demonstrate that the GPU-parallelized SMCS achieves speedups exceeding 500x over CPU-parallelized replica exchange Monte Carlo (REMC). The method is validated on artificial data designed to emulate X-ray photoelectron spectroscopy (XPS) and X-ray diffraction (XRD) measurements, as well as on real experimental spectra. As measurement techniques such as microscopic spectroscopy and in-situ methods continue to drive rapid growth in the volume of spectral data, the proposed approach offers a practical computational foundation for advanced analysis of individual datasets. Monte Carlo method ; Deconvolution ; Markov chain Monte Carlo ; Bayesian probability ; Particle filter ; Rendering (computer graphics) ; Replica ; Hybrid Monte Carlo ; Monte Carlo integration Machine Learning in Materials Science ; Electron and X-Ray Spectroscopy Techniques ; Gaussian Processes and Bayesian Inference
Authors: Jed A. Duersch | Elohan Veillon | Astrid Klipfel | Adlane Sayede | Zied Bouraoui
Source: ArXiv.org (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Fourier Transformers for Latent Crystallographic Diffusion and Generative Modeling The discovery of new crystalline materials calls for generative models that handle periodic boundary conditions, crystallographic symmetries, and physical constraints, while scaling to large and structurally diverse unit cells. We propose a reciprocal-space generative pipeline that represents crystals through a truncated Fourier transform of the species-resolved unit-cell density, rather than modeling atomic coordinates directly. This representation is periodicity-native, admits simple algebraic actions of space-group symmetries, and naturally supports variable atomic multiplicities during generation, addressing a common limitation of particle-based approaches. Using only nine Fourier basis functions per spatial dimension, our approach reconstructs unit cells containing up to 108 atoms per chemical species. We instantiate this pipeline with a transformer variational autoencoder over complex-valued Fourier coefficients, and a latent diffusion model that generates in the compressed latent space. We evaluate reconstruction and latent diffusion on the LeMaterial benchmark and compare unconditional generation against coordinate-based baselines in the small-cell regime ($\leq 16$ atoms per unit cell). Fourier transform ; Scaling ; Fourier analysis ; Generative model ; Algebraic number ; Fourier series ; Transformer ; Periodic boundary conditions ; Representation (politics) ; Anisotropy Machine Learning in Materials Science ; Quantum many-body systems ; Advanced Electron Microscopy Techniques and Applications
Authors: S. N. PRAJAPATI
Source: ChemRxiv (article, 2026-02-16)
Field: Materials Science — Materials Chemistry

THE SYMMETRIC HIERARCHY A GROUP-THEORETIC FRAMEWORK FOR PREDICTIVE DESIGN OF REFRACTORY MATERIALS (First-Principles Insights into Carbides, Spinels, and Amorphous Ceramics for Extreme Environments) The design of materials for extreme environments requires predictive frameworks that transcend empirical trial-and-error. Here we establish a unified computational methodology that integrates abstract algebraic principles—crystallographic symmetry analysis, group-subgroup relationships, and representation theory—with first-principles density functional theory simulations to enable rational design of refractory materials. We demonstrate that the symmetric hierarchy provides a quantitative foundation for predicting solid-state reaction pathways, assessing phase stability, and engineering thermal transport properties. Hierarchy ; Refractory (planetary science) ; Representation (politics) ; Symmetry (geometry) ; Phase (matter) ; Stability (learning theory) ; Ceramic Thermal Expansion and Ionic Conductivity ; Advanced ceramic materials synthesis ; Machine Learning in Materials Science
Authors: Seoyoon Kweon | Joonwon Lim
Source: Ceramist (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

Noble Metal-Decorated MXene Nanohybrids: A Comprehensive Review of Au, Ag, Pd, and Pt Composites for Energy &amp;amp; Environmental Applications MXenes, a rapidly expanding family of two-dimensional transition metal carbides and nitrides, exhibit a distinctive combination of metallic-level electrical conductivity, pronounced hydrophilicity, and rich surface chemistry arising from their abundant surface terminations (e.g., &lt;sup&gt;–&lt;/sup&gt;O, &lt;sup&gt;–&lt;/sup&gt;OH, &lt;sup&gt;–&lt;/sup&gt;F). These attributes clearly distinguish MXenes from conventional 2D semiconductors and graphene-based systems and render them highly attractive platforms for electrocatalysis and chemical/biosensing. In this context, decorating MXenes with noble metals has emerged as a powerful strategy to impart and enhance sensing and catalytic functionalities, while simultaneously utilizing the intrinsic advantages of the MXene scaffold. This review provides a comprehensive overview of recent advances in MXene-based composites incorporating noble metals, with a particular focus on gold (Au), silver (Ag), palladium (Pd), and platinum (Pt). We systematically summarize synthesis methodologies, sample preparation and integration routes, and key performance metrics, emphasizing how interfacial engineering between MXenes and noble metals gives rise to synergistic effects in electrochemical catalysis and sensing platforms. Finally, we discuss current challenges and offer perspectives on future research directions aimed at further optimizing MXene–noble metal nanoparticle composites and expanding their applicability across next-generation energy, environmental, and biosensing technologies. MXenes ; Noble metal ; Electrocatalyst ; Palladium ; Catalysis ; Characterization (materials science) ; Composite number ; Platinum MXene and MAX Phase Materials ; 2D Materials and Applications ; Nanomaterials for catalytic reactions