jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Ahmed H. Ali | Hamid M. Mahan | Huda S. Mahdi
Source: Materiali in tehnologije (article, 2026-02-03)
Field: Materials Science — Polymers and Plastics

EVALUATING MECHANICAL AND THERMAL PROPERTIES OF CONSTRUCTION EPOXY/TIRE PYROLYTIC POWDER COMPOSITE In line with global sustainability objectives, the incorporation of manufacturing byproducts into various materials to develop composite materials not only aims to enhance performance and reduce the costs of raw materials, but also promotes environmental responsibility in manufacturing processes. This investigation used different weight fractions (0, 1, 2, 3 and 5) % of micro-sized tire pyrolytic powder (TPP) for reinforcing a particular epoxy resin designed for construction purposes. Using the hand lay-up technique, composite specimens were fabricated and examined to evaluate the influence of TPP as a reinforcing phase on the thermal and mechanical characteristics of the epoxy. Particle size analysis, scanning electron microscopy (SEM), energy dispersive X-ray spectroscopy (EDX), and Fourier transform infrared spectroscopy (FTIR) were performed to characterize TPP. Furthermore, tests such as Shore D hardness, tensile strength, three-point bending strength, impact strength, and thermal conductivity were conducted to assess enhancements in the composite’s performance. The test results show that the mean particle size of TPP was 1.27 µm, with a narrow size variation of 0.005 µm. EDX and FTIR tests show that TPP consists of a wide variety of metal oxides added to carbon black. The findings also demonstrate significant improvements in tensile and flexural strength, by roughly 87.5 % and 72.2 %, respectively, compared with non-reinforced specimens, with the optimal performance at 3 w/% TPP. Beyond this TPP concentration, the strength began to decline. The hardness, impact strength and thermal conductivity were found to increase markedly at 5 w/% TPP, by approximately (14.8, 350 and 86.5) %, respectively. Ultimate tensile strength ; Composite number ; Flexural strength ; Fourier transform infrared spectroscopy ; Thermal conductivity ; Pyrolytic carbon ; Izod impact strength test ; Particle size Polymer Nanocomposites and Properties ; Thermal properties of materials ; Epoxy Resin Curing Processes
Authors: P Anbumani | Rohit Duvvuri | Sudha Radhika | Asif Abdul Azeez | Ravindran Sujith
Source: Scientific Reports (article, 2026-01-02)
Field: Chemistry — Inorganic Chemistry

A multi-objective optimization-driven screening approach for maximizing hydrogen storage capacities in MOFs The inherent tradeoff between gravimetric and volumetric hydrogen storage capacities in metal-organic frameworks (MOFs) limits their commercial viability. While benchmarked MOFs like MOF-5, IRMOF-20, and PCN-610 perform well at 77 K, maintaining their performance at elevated temperatures (298 K) remains challenging. To address this, a multi-objective particle swarm optimization framework was developed to identify promising MOFs for hydrogen storage. The optimization was guided by predictions from the bootstrapped-random forest trees. This optimization yielded 152 theoretical MOF feature combinations, which were matched with 733,792 existing structures. A nearest neighbor search identified 43 promising MOFs, with Zn-based MOF-2087 emerging as the global best, exhibiting consistent hydrogen storage performance across temperatures. Grand Canonical Monte Carlo simulations confirmed its high hydrogen uptake (5.3 wt% and 7.4 gH<sub>2</sub> L<sup>- 1</sup> at 298 K). Molecular dynamics simulations further revealed C-clusters and metal sites as key adsorption centers, supporting the enhanced hydrogen storage behavior of MOF-2087. These findings highlight MOF-2087 as a computationally promising MOF for hydrogen storage up to 298 K and demonstrate the effectiveness of the optimization-driven screening strategy. Hydrogen storage ; Gravimetric analysis ; Particle swarm optimization ; Hydrogen ; Monte Carlo method ; Metal-organic framework Metal-Organic Frameworks: Synthesis and Applications ; Hydrogen Storage and Materials ; Supercapacitor Materials and Fabrication
Authors: Elif Koçar | Giuseppe Ferrauto | Syed Bilal Nizami | Vicente Durán Toro | Uzair Ali | Lorenzo Signorelli | Teresa Giannattasio | Marco Micali | Franziska Wasner | René Stein | Marianna Sorrentino | Alessia Corrado | Chiara Papi | Angelo Scarciglia | Rainer Tietze | Enza Di Gregorio | Nicola Toschi | Danijela Gregureć | Allegra Conti
Source: Nanoscale Advances (article, 2026-01-01)
Field: Materials Science — Biomaterials

Magnetite nanodiscs as vortex-enhanced MRI contrast agents: a novel approach in medical imaging Magnetic nanodiscs (MNDs) represent a transformative class of anisotropic magnetic nanoparticles with intrinsic vortex magnetization, enabling multifunctional applications in biomedical imaging and therapy. Here, we demonstrate their potential as dual-mode magnetic resonance (MR) contrast agents, a unique feature which is enabled by the high longitudinal relaxivity (<i>r</i> <sub>1</sub> ≈ 40 mM<sup>-1</sup> s<sup>-1</sup>) at ultralow magnetic fields (<70 µT) in combination with strong transverse relaxivity (<i>r</i> <sub>2</sub> > 150 mM<sup>-1</sup> s<sup>-1</sup>) at ultrahigh fields (>7 T). This field-dependent relaxivity profile uniquely positions MNDs as versatile <i>T</i> <sub>1</sub>/<i>T</i> <sub>2</sub> agents compatible with emerging low-field MRI platforms and high-resolution clinical systems. <i>Ex vivo</i> and <i>in vivo</i> assessments confirmed clear anatomical localization and preferential hepatic accumulation, suggesting prolonged circulation times due to surface-mediated immune evasion. These properties highlight MNDs as promising candidates for next-generation theranostics, with tunable magnetic responses, high contrast efficiency, and the ability to synergize imaging and neurostimulation. Medical imaging ; Magnetic resonance imaging ; Contrast (vision) ; Magnetite ; Magnetic nanoparticles ; Contrast effect ; Contrast enhancement Nanoparticle-Based Drug Delivery ; Characterization and Applications of Magnetic Nanoparticles ; Nanofluid Flow and Heat Transfer
Authors: Chunshen Li | Yuexin Zhu | Wendong Nie | Haomiao Zhu | Peng Zhang
Source: Rare Metals (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

High‐Temperature Stable Narrowband Near‐Infrared Phosphor‐Converted Light‐Emitting Diode Based on Melt‐Grown CsPbCl <sub>3</sub> : Yb <sup>3+</sup> Crystal ABSTRACT Narrowband near‐infrared (NIR) phosphor‐converted light‐emitting diodes (pc‐LEDs) featuring low full‐width at half maximum (FWHM) and high conversion efficiency are crucial for chemical content evaluation, light therapy, and bioimaging. Recently, Yb 3+ doped CsPbCl 3 nanocrystals (NCs) have emerged as promising phosphors for NIR pc‐LEDs, delivering narrowband 980 nm emission with an FWHM below 50 nm and a photoluminescence quantum yield (PLQY) exceeding 100%. However, the practical employment of CsPbCl 3 : Yb 3+ NCs is limited by their poor thermal stability. In this work, we present a high‐temperature stable, melt‐grown CsPbCl 3 : Yb 3+ single crystal (SC) and narrowband NIR pc‐LEDs fabricated from CsPbCl 3 : Yb 3+ powder and violet LED chips. Our pc‐LEDs achieve a low FWHM of 46.81 nm and a high conversion efficiency of 2.44% at a drive current of 20 mA. More importantly, our pc‐LEDs exhibit exceptional thermal stability, retaining 98.2% of their PL emission intensity at 360 K. Finally, these NIR pc‐LEDs successfully demonstrate applications in night vision, vein imaging, non‐destructive testing, and the detection of early fruit bruises. This work underscores the significant potential of narrowband 980 nm pc‐LEDs based on CsPbCl 3 : Yb 3+ crystal for diverse applications. Narrowband ; Full width at half maximum ; Photoluminescence ; Diode ; Crystal (programming language) ; Phosphor ; Doping ; Light-emitting diode Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications ; Optical properties and cooling technologies in crystalline materials
Authors: Rita Castro | Ricardo N.M.J. Páscoa | João L. M. Santos | David S. M. Ribeiro
Source: Nanomaterials (article, 2026-03-04)
Field: Materials Science — Materials Chemistry

A Dual Quantum Dot Fluorescent Probe for Time-Resolved Chemometric Detection of Chloramphenicolin Pharmaceuticals Dual-emission photoluminescence (PL) nanoprobes provide improved analytical performance to develop a reliable and sensitive sensing platform for quantifying chloramphenicol in pharmaceutical samples, thereby ensuring therapeutic efficacy and patient safety. In this work, a dual-emission PL sensing platform combining carbon dots (CDs) and AgInS<sub>2</sub> quantum dots (QDs) capped with mercaptopropionic acid (MPA) was developed for the quantitative determination of chloramphenicol, resorting to chemometric methods for data analysis. CDs, CdTe QDs, and AgInS<sub>2</sub> QDs were synthesized and individually evaluated considering their photostability, PL response and kinetics of their interaction with the antibiotic. After this, two dual-emission probes, CDs/MPA-CdTe and CDs/MPA-AgInS<sub>2</sub>, were prepared and assessed based on the complementarity of their individual emission features. The obtained kinetic PL dataset was processed using unfolded partial least squares (U-PLS) in order to explore the multidimensional information of the dual-emission systems and to evaluate the performance of both sensing platforms. CDs/MPA-AgInS<sub>2</sub> probe was demonstrated to be the most efficient sensing platform due to its better compromise between sensitivity and photostability, as well as its cadmium-free composition, allowing the implementation of a more environmentally friendly analytical methodology. The optimization of the U-PLS models involved the assessment of the kinetic acquisition time and different spectral regions. The results showed that reliable, sensitive and efficient quantification could be achieved within the first 5 min of interaction and using the full emission spectrum of the sensing probe. Additionally, different interaction mechanisms were observed for each nanomaterial in the combined probe, being static for the CDs/chloramphenicol interaction and dynamic for MPA-AgInS<sub>2</sub>/chloramphenicol interaction, which supports the synergetic behavior of the combined probe. The proposed methodology was effectively applied to commercial pharmaceutical formulations, yielding accurate results with good figures of merit. Therefore, this approach can be used as a relevant alternative to existing methodologies for a rapid, robust, and environmentally friendly method for chloramphenicol quantification. Quantum dot ; Fluorescence ; Photoluminescence ; Nanomaterials ; Carbon quantum dots ; Cadmium telluride photovoltaics ; Sensitivity (control systems) Carbon and Quantum Dots Applications ; Advanced Nanomaterials in Catalysis ; Electrochemical sensors and biosensors
Authors: Yuchun Liu | Haiwei Wu | Xuexin Li | Jintong Tu
Source: Informatica (article, 2026-02-21)
Field: Chemistry — Analytical Chemistry

Adaptive Multiple-Kernel SVM with Joint Kernel-Weight and Hyperparameter Optimization for IR Spectroscopy Infrared spectroscopy analysis technology is widely used in material identification and other fields due to its non-destructive and fast characteristics. However, the high-dimensional, nonlinear, and noisy nature of the data poses challenges to the robustness of feature extraction and classification models; Although SVM performs well in spectral classification, its performance depends on kernel function selection, and traditional single kernel processing of complex infrared spectral data has limited capabilities. To this end, this study focuses on the SVM composite kernel intelligent selection strategy and proposes a framework of integrated intelligent optimization algorithm. With the goal of maximizing classification accuracy and minimizing model complexity, the optimal weighted combination is searched in candidate kernel pools such as polynomial kernel and RBF (Radial Basis Function) kernel. The core innovation is the collaborative automatic optimization of composite kernel weight coefficients and SVM parameters; Based on the ATR-FTIR dataset of 120 organic compounds, experiments were conducted using a modified PSO (Particle Swarm Optimization) algorithm (optimizing inertia weights and learning factors, constructing a fusion fitness function for collaborative optimization) and an outer 5-fold cross validation. The results showed that the optimized composite kernel model achieved a classification accuracy of 94.1% ± 1.2%, which was 11.5 percentage points higher than the traditional RBF kernel (82.6% ± 1.8%). The convergence speed of the optimization iteration was 47% ± 3.5% higher than the standard PSO, and the prediction accuracy on the near-infrared drug/food dataset reached 96.67% ± 0.9%. The generalization and robustness were significant, providing a new paradigm for intelligent feature analysis of complex infrared spectral data and improving the accuracy and automation level of spectral substance identification. Radial basis function kernel ; Support vector machine ; Pattern recognition (psychology) ; Radial basis function ; Kernel (algebra) ; Robustness (evolution) ; Polynomial kernel ; Particle swarm optimization Spectroscopy and Chemometric Analyses ; Remote-Sensing Image Classification ; Spectroscopy Techniques in Biomedical and Chemical Research
Authors: Kirsheela Jayabalan | Fathin Hani Azizul Rahim | Puteri Sri Melor Megat Yusoff | Nuur Fahanis Che Lah | Rohah A. Majid | Shahrulzaman Shaharuddin | Siti Haslina Ramli
Source: JOURNAL OF MECHANICAL ENGINEERING AND SCIENCES (article, 2026-03-31)
Field: Materials Science — Materials Chemistry

Dual-layer smart coating system with a hybrid corrosion inhibitor for improved durability of carbon steel pipeline This study aims to develop a hybrid dual-layer smart coating system incorporating multiple corrosion inhibitors to enhance the durability and corrosion resistance of carbon steel substrates. The proposed system consists of a hydrophobic zinc oxide–stearic acid (ZnO-STA) top layer and a self-healing epoxy bottom layer containing benzotriazole-loaded halloysite nanotubes (BTA-HNT) and boiled linseed oil microcapsules (BLO-MC). Five coating systems were fabricated, including pure epoxy, conventional dual-layer coating, and hybrid dual-layer coatings with ZnO-to-epoxy ratios of 2:1, 4:1, and 6:1. Structural and chemical characteristics were verified using Fourier Transform Infrared Spectroscopy (FTIR) and Scanning Electron Microscopy with Energy Dispersive X-ray Spectroscopy. At the same time, corrosion performance was evaluated using Electrochemical Impedance Spectroscopy and scratch tests over 2 weeks of immersion in 3.5 wt.% NaCl solution. The results indicate that the hybrid coating with a ZnO: epoxy ratio of 4:1 exhibited the best corrosion resistance, maintaining impedance values between 4.45 Ω and 4.16 Ω at low frequency and showing the lowest corrosion area of 4.4% after 2 weeks of exposure. However, the hybrid coatings demonstrated reduced adhesion strength, approximately 77.30% lower than the conventional dual-layer coating. Overall, the integration of ZnO-STA, BTA-HNT, and BLO-MC in a hybrid dual-layer system enhances corrosion protection through synergistic hydrophobic barrier and self-healing mechanisms. However, further optimisation is required to improve coating adhesion for long-term application. Corrosion ; Dielectric spectroscopy ; Coating ; Carbon steel ; Epoxy ; Durability ; Fourier transform infrared spectroscopy ; Corrosion inhibitor Corrosion Behavior and Inhibition ; Polymer composites and self-healing ; Electrodeposition and Electroless Coatings
Authors: Alistair Brewin | M. P. A. Jones | Stewart J. Clark
Source: ArXiv.org (article, 2026-02-12)
Field: Materials Science — Materials Chemistry

Re-evaluating photoluminescent defects in Cu$_2$O Defects in cuprous oxide (Cu$_2$O) strongly influence its performance in applications ranging from photovoltaics to emerging quantum technologies based on Rydberg excitons where microscopic crystal purity is essential. Photoluminescence (PL) spectroscopy is widely used as a diagnostic of material quality yet the origins of the sub-band-gap PL lines remain controversial despite decades of study. Using density functional theory we systematically evaluate native point defects in Cu$_2$O and identify which produce robust electronic states within the band gap. By combining supercell-size convergence criteria and cross-functional consistency checks we show that the widely accepted assignments of the 1.35\,eV, 1.5\,eV, and 1.7\,eV PL lines to copper and oxygen vacancies are unsupported. Instead we find that oxygen interstitials, copper interstitials and one form of split copper vacancy are the only native defects that consistently introduce true in-gap states. These results provide a revised framework for interpreting PL spectra and offer a more reliable basis for diagnosing crystal quality in Cu$_2$O-based quantum-device platforms. Photoluminescence ; Copper ; Density functional theory ; Band gap ; Rydberg formula ; Single crystal ; Oxygen ; Crystallographic defect Copper-based nanomaterials and applications ; Chemical and Physical Properties of Materials ; Dielectric properties of ceramics
Authors: Swastika Dhar | Vishal Kumar Deb | Nabajyoti Baildya | Narendra Nath Ghosh | Suman Adhikari | Asoke P. Chattopadhday
Source: Discover Chemistry. (article, 2026-03-11)
Field: Chemistry — Spectroscopy

SDS capped CuS nanoparticles as selective turn-on sensor of Pb2+ in aqueous medium: a combined experimental and theoretical study In environmental safety, lead (Pb²⁺) contamination in aquatic systems is a serious threat, responsible for high toxicity and bioaccumulation. According to the WHO, 10 ppb for Pb²⁺ is considered the limit in drinking water. Importantly, detecting Pb²⁺ concentrations in water samples with selective, sensitive, and cost-effective strategies remains imperative. In this context, a sodium dodecyl sulfate (SDS)-capped copper sulfide (CuS) nanoparticle-based fluorescence “turn-on” sensor was developed using a sol-gel method at room temperature. Furthermore, comprehensive characterization, including UV-Vis spectroscopy, FT-IR, XRD, HR-TEM, SAED, and EDX, was used to confirm crystallinity, surface functionalization, size, morphology, and elemental composition of the CuS nanoparticles. The developed CuS-SDS nanoparticles exhibited pronounced fluorescence enhancement upon interaction with Pb²⁺ ions at pH 7.2 and a negligible response toward other metals. In real-sample analysis, fluorescence titration studies showed a linear response to Pb²⁺ concentration with a high correlation coefficient (R² = 0.99). It was found that CuS NPs can detect Pb²⁺ in drinking water up to a limit of detection of 6.35 µM. However, the developed nanoscale sensor also demonstrated remarkable stability over a wide range of pH and temperature. Furthermore, practical applicability was investigated through real tap-water sample analysis, yielding accurate results. DFT and NTO analysis demonstrated that Pb²⁺ binding to sulfate groups of SDS suppresses photoinduced electron transfer, thereby restoring radiative recombination and enhancing fluorescence. Overall, the current study presented a selective nanoparticle-based fluorescence sensor to detect Pb²⁺ ions in real water samples. Aqueous solution ; Nanoparticle ; Bimetallic strip ; Context (archaeology) Molecular Sensors and Ion Detection ; Quantum Dots Synthesis And Properties ; Analytical Chemistry and Sensors
Authors: Bauyrzhan Sarsembekov | Madi Sansyzbaevich Issabayev | Nursultan Zharkenov | Altynbek KAUKAROV | Isatai Utebayev | Akhmet Murzagaliyev | Baurzhan Zhamanbayev
Source: Vehicles (article, 2026-01-20)
Field: Materials Science — Materials Chemistry

Ultrasonic–Laser Hybrid Treatment for Cleaning Gasoline Engine Exhaust: An Experimental Study Vehicle exhaust gases remain one of the key sources of atmospheric air pollution and pose a serious threat to ecosystems and public health. This study presents an experimental investigation into reducing the toxicity of gasoline internal combustion engine exhaust using ultrasonic waves and infrared (IR) laser exposure. An original hybrid system integrating an ultrasonic emitter and an IR laser module was developed. Four operating modes were examined: no treatment, ultrasound only, laser only, and combined ultrasound–laser treatment. The concentrations of CH, CO, CO2, and O2, as well as exhaust gas temperature, were measured at idle and under operating engine speeds. The experimental results show that ultrasound provides a substantial reduction in CO concentration (up to 40%), while IR laser exposure effectively decreases unburned hydrocarbons CH (by 35–40%). The combined treatment produces a synergistic effect, reducing CH and CO by 38% and 43%, respectively, while increasing the CO2 fraction and decreasing O2 content, indicating more complete post-oxidation of combustion products. The underlying physical mechanisms responsible for the purification were identified as acoustic coagulation of particulates, oxidation, and photodissociation of harmful molecules. The findings support the hypothesis that combined ultrasonic and laser treatment can enhance real-time exhaust gas purification efficiency. It is demonstrated that physical treatment of the gas phase not only lowers the persistence of by-products but also promotes more complete oxidation processes within the flow. Exhaust gas ; Combustion ; Gasoline ; Ultrasonic sensor ; Laser ; Internal combustion engine ; Secondary air injection ; Exhaust gas recirculation Ultrasound and Cavitation Phenomena ; Advanced Combustion Engine Technologies ; Combustion and flame dynamics
Authors: Lei Fan | Chengtao Wu | Jinhao Zheng | Xiaohan Ji | Wang Zhang | Yunyun Tong | Qiannan Wang | Fangyuan Song | Hongwei Wang | Feng Li | Lucas Uzimaya | Guangyan Liu | Mengya Li
Source: iScience (article, 2026-02-17)
Field: Materials Science — Materials Chemistry

Non-covalent interface engineering of multi-layer graphene cement composites using graphene oxide To address the critical demand for early strength in modern construction, this study proposes a novel MLGs/GO (multi-layer graphene/graphene oxide) nanocomposite system to synergistically enhance the early performance of cement mortar. Experimental results demonstrate that the optimized mixture (1.0% MLGs +0.025% GO) significantly improves mechanical properties, achieving a 7-day compressive strength of 46.91 MPa-an increase of over 58% compared to mortar with MLGs alone. The incorporation of GO effectively disperses MLGs, promotes the formation of key hydration products (CH, C-S-H, and AFt), and refines the microstructure. Molecular dynamics simulations reveal that GO introduces strong non-covalent interactions at the interface, replacing weak van der Waals forces and optimizing stress transfer between MLGs and the C-S-H matrix. These findings provide a clear multiscale mechanism for the synergistic enhancement and offer practical guidance for designing high-performance, early-strength cementitious materials. Graphene ; Oxide ; Interface (matter) ; Cement ; Exfoliated graphite nano-platelets ; Graphene oxide paper Graphene research and applications ; Graphene and Nanomaterials Applications ; Concrete and Cement Materials Research