jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Agraw Mulat Muhammud | Gemechu Deressa Edossa | Fedlu Kedir Sabir
Source: Scientific Reports (article, 2025-06-06)
Field: Materials Science — Polymers and Plastics

Optimizing the synthesis of nanostructured SiO2 from Ethiopian pumice for use in rubber reinforcement This study investigated the optimization of synthesis parameters for producing nanostructured SiO<sub>2</sub> from Ethiopian pumice for use as rubber reinforcement. Important variables such as pH, sol‒gel synthesis temperature, stirring rate, calcination temperature, sodium silicate modulus, NaOH concentration, and H<sub>2</sub>SO<sub>4</sub> concentration were systematically varied. FTIR, XRD, BET, TGA, and SEM were used to characterize the resulting SiO<sub>2</sub> and assess how these parameters affect its morphological, surface, thermal, and structural properties. According to BET analysis, a sodium silicate modulus of 3-4 produced the best results. FTIR and BET tests showed that H<sub>2</sub>SO<sub>4</sub> concentrations of 2 M and 2.5 M were ideal, while NaOH concentrations of 2 M and 3 M were optimal based on BET and XRD analyses. The best silica was obtained within a synthesis temperature range of 70-90 °C, as indicated by XRD, FTIR, and SEM investigations and pH values between 8 and 10 were confirmed by XRD and SEM to be suitable. TGA revealed that the ideal calcination temperature ranged from 600 °C to 800 °C, while SEM showed that the best stirring rate was 600 rpm. These studies confirm that the characteristics of Ethiopian pumice-derived SiO<sub>2</sub> for rubber reinforcement are strongly influenced by the optimized synthesis conditions. Pumice ; Reinforcement ; Natural rubber ; Materials science ; Composite material ; Biology ; Paleontology Polymer Nanocomposites and Properties ; Natural Fiber Reinforced Composites ; Nanotechnology research and applications
Authors: Daniele Pessina | Jorge Calderon De Anda | Claire Heffernan | Tian Tian | Oliver L Watson | Jerry Y. Y. Heng | Maria M. Papathanasiou
Source: Systems and Control Transactions (article, 2025-06-30)
Field: Materials Science — Materials Chemistry

Model-based approach to template-induced macromolecule crystallisation Biomacromolecules have intricate crystallisation behaviour due to their size and many interactions in solution and can often only crystallise in narrow ranges of experimental conditions. High solute concentrations are needed for crystal nucleation and growth, exceeding those eluted upstream and therefore preventing the adoption of crystallisation in downstream separation steps. By promoting molecular aggregation and nucleation via a lowered energy barrier, heterogeneous surfaces or templates can relax the supersaturation requirements and widen the crystallisation operating space. Though templates are promising candidates for process optimisation, their experimental testing has generally been limited to small-volume experiments, and quantification of their impact on process intensification and quality metrics at higher volumes remains unexplored. To address the knowledge gap, a model-based investigation of template-induced protein crystallisation systems through evaluation of key metrics is presented. Porous silica nano-particles with three chemical functionalisations (hydroxyl, carboxyl and butyl) are added to batch lysozyme crystallisation experiments at 40ml. Crystallisation population balance models are parametrised with an experimentally-validated parameter estimation methodology and further experiments are simulated. The templates appear to lower the estimated interfacial energy compared to the homogeneous case, leading to nucleation rate profiles which are less dependent on supersaturation. For this reason, the templates can crystallize quicker than the homogeneous system, particularly at lower initial concentrations. The simulation results highlight the ability of heteronucleants to alter nucleation rate profiles, and their potential to be used as process optimisation and intensification tools for biomacromolecule purification. Crystallization ; Macromolecule ; Computer science ; Biological system ; Materials science ; Chemistry ; Chemical engineering ; Engineering ; Biology ; Biochemistry Enzyme Structure and Function ; Protein Structure and Dynamics ; Mass Spectrometry Techniques and Applications
Authors: Prakruthi Kanalli | Rohan R. Kundapur | Manu M. Joseph
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Biomaterials

Betel leaf-mediated zinc oxide nanoparticle-coated silk fibres: a sustainable approach for biomedical applications Clinical management of surgical site infections remains a challenge in biomedicine, where novel wound dressing materials are tested with a plethora of features. Here we describe a green and sustainable route to prepare biogenic zinc oxide nanoparticles (BZnONPs) using <i>Piper betle</i> leaf extract, which acts as a green reducing and stabilising agent. These biosynthesised nanoparticles were then used for the functional coating of degummed <i>Bombyx mori</i> silk fibers. Physico-chemical characterisation supports the efficient synthesis of crystalline, nanosized, and colloidal stable BZnONPs. The functionalization of silk fibers with BZnONPs resulted in the enhancement of the mechanical properties, tensile strength, and elasticity. Antibacterial testing proved the capability of the functional fibers against the strain <i>Staphylococcus aureus</i>. The as-synthesised fibers were biocompatible towards normal blood components, normal cells and exhibited slight toxicity toward cancer cells. Enhanced mechanical properties, antimicrobial action, and biocompatibility make BZnONP-coated silk fibers a leading player in various advanced biomedical devices, including sutures, wound dressings, tissue engineering scaffolds, and localised therapeutic platforms. Hence, this green nanotechnology approach opens up an alternative pathway toward the fabrication of multifunctional biomaterials with high translational value. Biomedicine ; SILK ; Zinc ; Nanotechnology ; Nanoparticle ; Materials science ; Biology ; Composite material ; Metallurgy ; Bioinformatics Silk-based biomaterials and applications ; Date Palm Research Studies ; Silkworms and Sericulture Research
Authors: Hongyuan Zhang | Qian Zhang | Juan Tang | Huanxin Yang | Xiaona Ji | Jieqiong Wang | Ce Han
Source: Molecules (article, 2025-08-05)
Field: Materials Science — Materials Chemistry

A Portable and Thermally Degradable Hydrogel Sensor Based on Eu-Doped Carbon Dots for Visual and Ultrasensitive Detection of Ferric Ion Degradable fluorescent sensors present a promising portable approach for heavy metal ion detection, aiming to prevent secondary environmental pollution. Additionally, the excessive intake of ferric ions (Fe<sup>3+</sup>), an essential trace element for human health, poses critical health risks that urgently require effective monitoring. In this study, we developed a thermally degradable fluorescent hydrogel sensor (Eu-CDs@DPPG) based on europium-doped carbon dots (Eu-CDs). The Eu-CDs, synthesized via a hydrothermal method, exhibited selective fluorescence quenching by Fe<sup>3+</sup> through the inner filter effect (IFE). Embedding Eu-CDs into the hydrogel significantly enhanced their stability and dispersibility in aqueous environments, effectively resolving issues related to aggregation and matrix interference in traditional sensing methods. The developed sensor demonstrated a broad linear detection range (0-2.5 µM), an extremely low detection limit (1.25 nM), and rapid response (<40 s). Furthermore, a smartphone-assisted LAB color analysis allowed portable, visual quantification of Fe<sup>3+</sup> with a practical LOD of 6.588 nM. Importantly, the hydrogel was thermally degradable at 80 °C, thus minimizing environmental impact. The sensor's practical applicability was validated by accurately detecting Fe<sup>3+</sup> in spinach and human urine samples, achieving recoveries of 98.7-108.0% with low relative standard deviations. This work provides an efficient, portable, and sustainable sensing platform that overcomes the limitations inherent in conventional analytical methods. Detection limit ; Materials science ; Fluorescence ; Europium ; Ferric ; Quenching (fluorescence) ; Aqueous solution ; Metal ions in aqueous solution ; Carbon fibers ; Nanotechnology ; Luminescence ; Chemistry ; Optoelectronics ; Metal ; Chromatography ; Organic chemistry Carbon and Quantum Dots Applications ; Electrochemical sensors and biosensors ; Advanced Nanomaterials in Catalysis
Authors: Shuang Zhao | Ranxu Wang | Qiuyue Ma | Shuangli Zhu | Zhou Ai-qing | Haoran Wang | Renkai Zhang | Jicai Zhang | Lei Feng | Du Li | Fangzhou Liu | Liangcan He | Shaoqin Liu
Source: Advanced Healthcare Materials (review, 2025-08-13)
Field: Materials Science — Biomaterials

Hydrogel‐Based Therapeutics for Diabetic Oral Wounds: From Mechanisms to Applications Diabetic oral wound healing is significantly impaired due to chronic inflammation, oxidative stress, and immune dysfunction, often resulting in delayed recovery or severe infections. Hydrogels have emerged as promising biomaterials for treating diabetic oral wounds due to their excellent biocompatibility, high drug-loading capacity, strong adhesion, and tunable degradation properties. This review examines recent advancements in hydrogel-based therapies for diabetic oral wound healing, with a particular focus on their applications in mucosal repair, periodontal tissue regeneration, and bone defect restoration. Additionally, the antibacterial, anti-inflammatory, antioxidant, and immune-modulating properties of hydrogels are discussed, alongside their adhesion, mechanical strength, and controlled drug release behavior in complex oral environments. Despite their significant therapeutic potential, challenges remain regarding material degradation kinetics, drug release profiles, and potential cytotoxicity. Future research is expected to focus on the development of multifunctional stimuli-responsive hydrogels and AI-enabled hydrogel systems, providing more precise and effective solutions for the treatment of diabetic oral wounds. Materials science ; Diabetes mellitus ; Nanotechnology ; Medicine ; Biomedical engineering ; Endocrinology Electrospun Nanofibers in Biomedical Applications ; Wound Healing and Treatments ; Advanced Drug Delivery Systems
Authors: Qiman Zhang | Yue Cheng | Shaoguang Zhao | Jingwen Zhao | Ziheng Zhao | Li Tao
Source: Communications Materials (article, 2025-06-11)
Field: Materials Science — Materials Chemistry

Optoelectronic reconfigurable 1T-VSe2/2H-MoTe2 Schottky junction for near-infrared switchable logic Reconfigurable devices play a crucial role in the development of silicon semiconductor technology. However, there remains an urgent necessity to develop reconfigurable devices that are simpler to manufacture and provide a broader range of functions. Herein, we have fabricated an all-two-dimensional (2D) reconfigurable Schottky junction by artificially stacking metallic 1T phase VSe2 and semiconducting 2H phase MoTe2. Leveraging the adjustment of band bending of the ambipolar material MoTe2 by gate voltage, the device achieved reversibly switchable carrier polarity type and gate-tunable rectification ratio ranging from 102 to 10−3. Correspondingly, the device shows obvious bidirectional photoresponse by changing gate voltage from −60 V to 60 V under 1064 nm illumination. Based on its excellent switchable photoresponse, we have constructed an optoelectronic logic device that can achieve photoelectric logic function switching. This work indicates the important role of all-2D Schottky junctions in reconfigurable logic optoelectronic devices. Reconfigurable devices are essential for advancing silicon semiconductor technology, yet simpler manufacturing and expanded functionality are needed. Here, the authors fabricate an all-2D reconfigurable Schottky junction, achieving reversibly switchable carrier polarity and gate-tunable rectification, thereby paving the way for an innovative optoelectronic device that can perform photoelectric logic function switching. Infrared ; Optoelectronics ; Materials science ; Schottky barrier ; Schottky diode ; Optics ; Physics 2D Materials and Applications ; Advanced Memory and Neural Computing ; MXene and MAX Phase Materials
Authors: Irina S. Konovalova | Guido J. Reiß
Source: Zeitschrift für Kristallographie - Crystalline Materials (article, 2025-02-05)
Field: Chemistry — Physical and Theoretical Chemistry

Halogen bonds versus hydrogen bonds in the crystal packing formation of halogen substituted anilines Abstract The regularities of crystal structure organization were studied in a series of para - and ortho -halogenanilines using an approach based on comparison of interaction energies between molecules calculated by an ab initio method. The halogen substituent position in anilines significantly affects intermolecular interactions, differing between para - and ortho -halogen anilines. In para -halogen anilines, the amino group mainly acts as a hydrogen-bond donor, with no significant halogen bonds and weak stacking interactions. In ortho -halogen anilines, the amino group functions as both donor and acceptor, with stronger hydrogen and halogen bonding. Crystal packing analysis shows columnar organization across samples, with zig-zag columns in para -substituted anilines and triple columns in ortho -substituted ones. Overall, halogen bonds play a minor role, mainly connecting neighboring columns. Halogen bond ; Halogen ; Hydrogen bond ; Chemistry ; Crystal (programming language) ; Crystal structure ; Polymer chemistry ; Crystallography ; Organic chemistry ; Molecule Crystallography and molecular interactions ; Polymer Synthesis and Characterization ; Crystal structures of chemical compounds
Authors: Jack H. Duffy | Nancy Birkner | Chi-Young Kim | Ryan Jacobs | Dane Morgan | Shivani Sharma | Scott T. Misture | Erik M. Kelder | Harry Abernathy | Kyle S. Brinkman
Source: Journal of Materials Chemistry A (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Structural and thermodynamic analysis of triple conducting ceramic materials BaCo<sub>0.4</sub>Fe<sub>0.4</sub>Zr<sub>0.2−<i>X</i></sub>Y<sub><i>X</i></sub>O<sub>3−<i>δ</i></sub> Neutron diffraction, thermogravimetry, and high temperature solution calorimetry measurements reveal insights into proton and oxygen-ion kinetics in BaCo 0.4 Fe 0.4 Zr 0.2− X Y X O 3− δ triple ionic–electronic conducting ceramics. Ceramic ; Materials science ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Magnetic and transport properties of perovskites and related materials ; Electronic and Structural Properties of Oxides
Authors: Flavio Siro Brigiano | Thomas Thévenet | Alexis Markovits | Julia Contreras‐García | A. San Miguel | Fabio Pietrucci
Source: Physical Chemistry Chemical Physics (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

Structural transitions at the bilayer graphene–methanol interface from <i>ab initio</i> molecular dynamics The precise tailoring of the atomic architecture of 2D carbon-based materials, which results in the modulation of their physical properties, promises to open new pathways for the design of technological devices in electronics, spintronics and energy storage. High-pressure conditions can lead to the synthesis of complex materials starting from multi-layer graphene, often relying on chemical transformations at the interface between carbon and pressure-transmitting media like water or alcohol. Unfortunately, the experimental characterization of molecular-scale mechanisms at interfaces is very challenging. On the other side, the sheer cost of <i>ab initio</i> simulations strongly limited, so far, the computational works in literature to simplified models that, often, do not capture the complexity of the materials and finite-temperature effects. In this work, we provide for the first time an extensive computational study of complex, realistic models of bilayer graphene-methanol interfaces at high pressure and finite temperature. Our simulations allow fundamental insight to be gained on several questions raised from previous experimental works about structural, electronic and reactivity properties of this challenging material. The exploitation of state-of-the-art enhanced sampling techniques combined with topological electronic descriptors allowed characterization of barrier-activated functionalization processes, unveiling a major catalytic effect of carbon defects and pressure towards sp<sup>3</sup> formation. Graphene ; Molecular dynamics ; Chemical physics ; Nanotechnology ; Bilayer ; Ab initio ; Materials science ; Bilayer graphene ; Modulation (music) ; Carbon fibers ; Computational chemistry ; Chemistry ; Membrane ; Physics ; Organic chemistry Graphene research and applications ; Carbon Nanotubes in Composites ; Supercapacitor Materials and Fabrication
Authors: Lucas P. Kreuzer | Fan Yang | Andreas Meyer | N. Jakse
Source: Physical review. B./Physical review. B (article, 2025-04-23)
Field: Materials Science — Materials Chemistry

Impact of local structure on melt dynamics in Cu-Ti alloys: Insights from <i>ab initio</i> molecular dynamics simulations First-principles based molecular-dynamics simulations have been performed for binary <a:math xmlns:a="http://www.w3.org/1998/Math/MathML"><a:mrow><a:msub><a:mi>Cu</a:mi><a:mi>x</a:mi></a:msub><a:msub><a:mi>Ti</a:mi><a:mrow><a:mn>1</a:mn><a:mo>−</a:mo><a:mi>x</a:mi></a:mrow></a:msub></a:mrow></a:math> (<b:math xmlns:b="http://www.w3.org/1998/Math/MathML"><b:mi>x</b:mi></b:math> = 0.31, 0.50, and 0.76) alloys to investigate the relationship between local structure and dynamical properties in the liquid and undercooled melt. The undercooled melts show a pronounced short-range order, majorly a fivefold symmetry (FFS) around the Cu atoms, which competes with bcc ordering. This complex SRO is also reflected in the partial coordination numbers, where mainly a Z12 coordination is present around Cu, which corresponds to an icosahedral ordering. Higher coordination numbers were obtained for Ti compatible with Frank-Kasper polyhedra. The increasing Frank-Kasper polyhedra coordination scenario around Ti impacts the interatomic distances of Ti atoms, which increase with increasing Ti content. The <c:math xmlns:c="http://www.w3.org/1998/Math/MathML"><c:mrow><c:msub><c:mi>Cu</c:mi><c:mn>50</c:mn></c:msub><c:msub><c:mi>Ti</c:mi><c:mn>50</c:mn></c:msub></c:mrow></c:math> composition exhibits the highest FFS ordering and amount of Frank-Kasper polyhedra, which explains the slowest melt dynamics, found experimentally and in simulations for this composition. Thus, our results suggest that the high undercooling degree originates from the high complexity of the local structure rather than due to the preferred formation of Cu-Ti pairs, as Cu-Ti interactions were found to be weak. Molecular dynamics ; Dynamics (music) ; Ab initio ; Materials science ; Ab initio quantum chemistry methods ; Computational chemistry ; Statistical physics ; Chemical physics ; Chemistry ; Physics ; Molecule ; Quantum mechanics Solidification and crystal growth phenomena ; Microstructure and mechanical properties ; Aluminum Alloy Microstructure Properties
Authors: Lucica Anghelescu | Alina Daniela Handra | Bogdan Diaconu
Source: Fire (article, 2025-10-13)
Field: Materials Science — Materials Chemistry

Degradation Pathways of Electrical Cable Insulation: A Review of Aging Mechanisms and Fire Hazards Electrical cable insulation, mainly composed of polymeric materials, progressively deteriorates under thermal, electrical, mechanical, and environmental stress factors. This degradation reduces dielectric strength, thermal stability, and mechanical integrity, thereby increasing susceptibility to failure modes such as partial discharges, arcing, and surface tracking—recognized precursors of fire ignition. This review consolidates current knowledge on the degradation pathways of cable insulation and their direct link to fire hazards. Emphasis is placed on mechanisms including thermal-oxidative aging, electrical treeing, surface tracking, and thermal conductivity decline, as well as the complex interactions introduced by flame-retardant additives. A bibliometric analysis of 217 publications reveals strong clustering around material degradation phenomena, while underlining underexplored areas such as ignition mechanisms, diagnostic monitoring, and system-level fire modeling. Comparative experimental findings further demonstrate how insulation aging modifies ignition thresholds, heat release rates, and smoke toxicity. By integrating perspectives from materials science, electrical engineering, and fire dynamics, this review establishes the nexus between aging mechanisms and fire hazards. Degradation (telecommunications) ; Smoke ; Stress (linguistics) ; Ignition system ; Mechanism (biology) ; Current (fluid) High voltage insulation and dielectric phenomena ; Electrical Fault Detection and Protection ; Aerosol Filtration and Electrostatic Precipitation
Authors: Leonardo Bertolucci Coelho | Thibaut Amand | Daniel Torres | Marie‐Georges Olivier | Jon Ustarroz
Source: npj Materials Degradation (article, 2025-05-03)
Field: Materials Science — Metals and Alloys

Identifying stable pitting pathways in 316 L stainless steel via fractal-inspired PCA-based clustering This study introduces a fractal-inspired PCA-based framework to distinguish stable pitting pathways in 316 L stainless steel in chloride media. By transforming potentiodynamic polarisation data into a Mandelbrot space, the approach reveals two distinct scenarios of stable pitting growth: directly following passivity breakdown (case I) and preceded by metastable activity (case II). Clustering identifies critical pitting potentials (E_pit and E_sp) with high accuracy, effectively capturing rare metastability-driven events often overlooked in traditional analyses. The method demonstrates robust performance across varying chloride concentrations, with classification metrics highlighting its ability to detect low-frequency E_sp events. Results show that metastability-driven stable pitting (case II) occurs at higher activity levels and potentially at lower potentials. This work advances the understanding of the probabilistic nature of pitting and provides a scalable, data-driven strategy for predicting stable growth regimes. Cluster analysis ; Fractal ; Materials science ; Metallurgy ; Pattern recognition (psychology) ; Artificial intelligence ; Computer science ; Mathematics ; Mathematical analysis Hydrogen embrittlement and corrosion behaviors in metals ; Machine Learning in Materials Science ; Material Properties and Failure Mechanisms