jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abdulmalik S. A. Altamimi
Source: Arabian Journal of Chemistry (article, 2026-01-07)
Field: Chemistry — Organic Chemistry

Multiscale computational investigation of β-himachalene oxidation: Density functional theory-based reactivity, chemo- and stereoselectivity, molecular docking, and ADME predictions Herein, we investigate the oxidation of β-himachalene through a combined approach, involving density functional theory (DFT)-based reactivity descriptors, reaction energy profiles, and molecular docking. The formation of alcohol A1 was found experimentally to have high chemo- and stereoselectivity; a theoretical study was performed to explain the selectivity stemming from kinetic or thermodynamic control. The computed free activation barriers and free energies confirm that the selectivity towards A1 is kinetically controlled, as it was observed experimentally. Moreover, bioinformatics investigation (Pa&gt;0.7) of A1 derivative presented worthy pharmacological acts such as CYP3A4 and CYP2C8 enzymes inhibition, anti-inflammatory (especially MMP9 inhibition), and hormonal regulation (17β-HSD inhibition). These findings were structurally confirmed by molecular docking entry into five selected protein targets, in which stable ligand-protein interactions were used to ascertain the predicted bioactivities. Radar plots and the BOILED-Egg model for absorption, distribution, metabolism, and excretion (ADME) predictions also indicated that the compound exhibits good oral bioavailability and is not likely to penetrate the central nervous system (CNS), which makes it an attractive peripheral therapeutic candidate. Overall, the present study offers detailed insights into the chemo- and stereoselectivity potential and pharmacological possibility of the oxidized β-himachalene derivative. Density functional theory ; ADME ; Selectivity ; Stereoselectivity ; Molecular dynamics ; Reactivity (psychology) ; Molecular model Synthesis and Characterization of Pyrroles ; Free Radicals and Antioxidants ; Computational Drug Discovery Methods
Authors: A. S. Krupin | Andrey A. Knyazev | Ruzanna M. Ziyatdinova | Yuri G. Galyametdinov
Source: Frontiers in Chemistry (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Lanthanide-containing visible-light-excited thermosensitive luminescent films Among the methods of temperature measurement, luminescent thermometry has recently become increasingly interesting due to a number of advantages over traditional thermometers such as high sensitivity and spatial resolution, no need for contact with the analyzed object, and the capability for remote monitoring of temperature fields in complex conditions. Despite the obvious advantages, the practical application such sensors are currently limited by the following problems: low photo- and thermal stability, the use of UV sources for their excitation and the difficulty of obtaining thin-film materials. In this work, we propose a simple approach to developing visible-light-excited temperature sensors based on films of an anisometric Eu(III) complex by performing their vitrification from the melt. Due to formation of J-aggregates, the spectra of such microscale films contain an intensive excitation band at ∼400 nm, which allows for activating their luminescence not only by UV light but also by inexpensive visible light sources with the absorption range wavelengths of 390-425 nm. The impact of temperature on the luminescence intensity and lifetime of the films excited by visible light was studied. The ranges of temperature measurement and sensitivities of the produced films were evaluated. The films demonstrated high temperature sensitivity of their luminescence equal to 18.97 μs/K. The produced materials can reversibly change their luminescent parameters in the temperature range of 298-353 K. The studied temperature-sensitive material can be excited by inexpensive sources of visible light. Such an approach is promising for enhancing the photostability of sensing elements and reducing the overall cost of temperature measurement devices. Luminescence ; Microscale chemistry ; Excited state ; Visible spectrum ; Absorption (acoustics) ; Excitation ; Temperature measurement ; Atmospheric temperature range Lanthanide and Transition Metal Complexes ; Luminescence Properties of Advanced Materials ; Perovskite Materials and Applications
Authors: Güray Erkut | Ercan Sener | Derman Vatansever Bayramol
Source: Bitlis Eren Üniversitesi Fen Bilimleri Dergisi (article, 2026-03-24)
Field: Materials Science — Biomaterials

A Prototype for a Continuous Nanofiber Production Method This study aimed to develop a prototype for a new method of continuous nanoscale fiber production without using high-voltage. Two concentrations of alginate (1% and 2%) polymer solutions were prepared and used to fabricate nanofibers in order to test and analyze the performance of the prototype that was designed and built in this study. The production of the fibers was initially tested by obtaining optical microscope images. Scanning electron microscopy (SEM) was used to analyze both the surface morphology and diameter of the selected finest continuous fibers. The SEM images and diameter measurement results confirmed that continuous nanofibers was successfully produced with the prototype developed in this study. Nanofiber ; Continuous production ; Scanning electron microscope ; Nanoscopic scale ; Fiber ; Optical microscope ; Polymer Electrospun Nanofibers in Biomedical Applications ; Advanced Cellulose Research Studies ; Nanofabrication and Lithography Techniques
Authors: R Rajeshkumar | S M Pon | M Raveendran | G Karthikeyan | V Gomathi | M Djanaguiraman | K Abinaya
Source: Plant Science Today (article, 2026-01-27)
Field: Materials Science — Materials Chemistry

Green synthesis and characterization of Fe2O3 and MgO nanoparticles Despite growing interest in metal oxide nanomaterials, there remains a notable lack of systematically engineered iron oxide (Fe2O3) and magnesium oxide (MgO) nanoparticles with well-defined structural and surface properties tailored for safe, multifunctional use in agriculture and environmental remediation. This study comprehensively evaluates the synthesis and characterization of Fe2O3 and MgO nanoparticles, revealing their successful formation with controlled crystallinity, morphology and surface functional groups. X-ray diffraction (XRD) analysis confirmed the nanocrystalline structures and high purity of both nanoparticles. Magnesium oxide showed sharp, well-defined peaks indexed to the cubic phase (JCPDS card no. 45-0946 with crystallite sizes 18-25 nm) using the Scherrer equation. The Fe2O3 nanoparticles displayed sharp phase-specific peaks with crystallite sizes ranging from 20 to 35 nm, demonstrating their high purity and crystallinity. Fourier-transform infrared (FTIR) spectroscopy identified characteristic functional groups, including surface hydroxyls and metal-oxygen stretching vibrations. Mg-O (~411 cm-1) and Fe-O bands confirmed reactive nanostructures. Transmission electron microscopy (TEM) images revealedpredominantly hexagonal MgO nanoparticles sized 20-40 nm with sharp boundaries indicating low defects, while Fe2O3 nanoparticles exhibited near-spherical to polyhedral morphologies ranging from 23 to 64 nm, with moderate agglomeration attributed to magnetic interactions. These well-controlled nanostructures, with high surface area and reactivity, are promising candidates for agricultural and environmental applications, nanofertilizers, plant virus management, catalysis and remediation. Crystallite ; Nanocrystalline material ; Nanoparticle ; Magnesium ; Oxide ; Transmission electron microscopy ; Characterization (materials science) ; Scherrer equation ; Iron oxide Magnesium Oxide Properties and Applications ; Magnetic Properties and Synthesis of Ferrites ; Nanoparticles: synthesis and applications
Authors: Eslam Syala | Abdallah S. Elgharbawy | Salah F. Abdellah Ali | R. A. Elsad
Source: Scientific Reports (article, 2026-02-21)
Field: Materials Science — Polymers and Plastics

Synergistic effects of nano SnO2 and TiO2 on the mechanical and antibacterial properties of HDPE This research dealt with the synthesis of both nano stannic oxide (SnO₂) and titanium dioxide (TiO₂) nanoparticles and how their addition to high-density polyethylene (HDPE) with 5 and 3%, respectively, can affect its properties from structural, mechanical, and permeability properties, besides the antibacterial activity. The possible modulation of HDPE plastic-elastic mechanical behavior was explored for each nanoparticle type and concentration. Adding 3% SnO₂ to HDPE notably improved mechanical properties in terms of toughness from 12.1 to 16.6 × 106 (J/m3), fracture strength from 1.76 to 15.29 (MPa), and impact strength from 61.1 to 69.2 (J/m2), besides increasing the ductility of HDPE via decreasing the Young’s modulus from 1.75 to 1.62 (GPa). This may be ascribed to the homogeneous distributions of nano-sized inorganic fillers. This made the HDPE have unique superior properties, making it suited for applications that need engineering designs. Similarly, adding a little amount of TiO₂ (1 wt%) improved attributes like toughness to 12.30 × 106 (J/m3) and fracture strength to 11.29 (MPa), impact strength to 63.1 (J/m2). The observed changes in the tested mechanical properties were influenced by filler dispersion, interfacial interaction between matrix and nano-filler, and matrix restriction mechanisms. On the contrary, high TiO2 filler loading (3% wt.) resulted in agglomeration and interfacial structural defects, leading to deterioration of the HDPE’s mechanical properties. The enhanced properties of the HDPE-nano SnO₂ composites encouraged the production of films of these compositions to study their water vapor and Oxygen permeabilities, besides the antibacterial activity. Increasing nano SnO2 percentage in HDPE matrix enhanced antibacterial functioning against both E. coli and MRSA, as mirrored by larger inhibition zones and lower obtained MIC values. High-density polyethylene ; Izod impact strength test ; Ductility (Earth science) ; Toughness ; Titanium dioxide ; Nanoparticle ; Polyethylene ; Nanocomposite ; Fracture toughness Polymer Nanocomposites and Properties ; Polymer crystallization and properties ; Nanoparticles: synthesis and applications
Authors: Demet Bay | Priyanka Kumar | Pedro Yoritomo Souza Nakasu | Cynthia Hopson | Agi Brandt-Talbot | Jason P. Hallett
Source: Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences (article, 2026-03-12)
Field: Materials Science — Biomaterials

Ionic liquid assisted gel casting of cellulose BSG protein mixtures for packaging films The need for a circular materials economy is driving the search for new biobased plastics with desirable performance. This study generated and characterized biopolymer composite films from microcrystalline cellulose (MCC) and a protein concentrate extracted from brewers' spent grain (BSG), the main by-product of the beer brewing industry. Selected ionic liquids (ILs) were used as solvents for gel casting due to their ability to dissolve cellulose and BSG protein. Formulations with 5:0, 5:1, 5:2.5 and 5:5 (%/% wt) MCC-to-BSG protein ratio were prepared in 1-ethyl-3-methylimidazolium diethyl phosphate, [Emim][DEP], and 1-ethyl-3-methylimidazolium dimethyl phosphate, [Emim][DMP]. The resulting gels were coagulated in water and dried by hot-pressing, generating translucent brown films. The films with 5:2.5 MCC-to-protein ratio had tensile strengths of 106 MPa ([Emim][DEP]) and 118 MPa ([Emim][DMP]), comparing favourably with major commercial packaging materials. The protein cellulose films provided excellent protection against ultraviolet (UV) light, achieving up to 96% blockage for both UV-B and UV-A radiation and exhibited expected thermal stability and moderate antioxidant properties. While addition of BSG protein increased the hydrophobicity of the films' surface and reduced water vapour transmission, the films remained hydrophilic and had high water vapour permeability (approx. 400 g m-2 h-1 at 50% relative humidity). Effective recovery of more than 90% of the alkyl phosphate ILs was demonstrated, with a minimum of six batch washes required to remove the majority of the ILs. This article is part of the discussion meeting issue 'Ionic liquids and the future of soft materials'. Microcrystalline cellulose ; Ultimate tensile strength ; Cellulose ; Casting ; Ionic liquid ; Thermal stability ; Polymer ; Biopolymer Nanocomposite Films for Food Packaging ; Advanced Cellulose Research Studies ; biodegradable polymer synthesis and properties
Authors: Senthil Kumar Kuppusamy | Christian Pachl | Zhaoyang Jing | Sagar Paul | Benoı̂t Heinrich | Olaf Fuhr | Svetlana Klayatskaya | Wolfgang Wernsdorfer | Annie K. Powell | Karin Fink | Mario Rubén
Source: ChemRxiv (article, 2026-01-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Ligand-field symmetry and magneto-optical correlations in a luminescent Dy(III) singlemolecule magnet The establishment of ligand field (LF) symmetry around lanthanoid (Ln(III)) centres is of paramount importance to understand factors that govern magnetization relaxation in singlemolecule magnets (SMMs). We investigated a luminescent mononuclear Dy(III) compound [Dy(BA)₄] (pip) (1), where pip is a piperidinium cation and BA is a benzoylacetonate ligand. The stoichiometric compound exhibits zero-field SMM characteristics, quantum tunneling of magnetization (QTM) dominates magnetization relaxation. In the diluted version of the compound (1@Y), the QTM is mitigated, Raman and Orbach processes are involved in the relaxation. The effective energy barrier (Ueff = 53.61 cm-1 ; HDC = 0 Oe) estimated for magnetization relaxation is comparable with the LF splitting (ΔE = 57.2 cm-1) between the ground and first excited Kramers doublets (KDs) determined from the 4 F9/2→ 6 H15/2 Dy(III)based transition recorded at 2.4 K. By analysing the emission spectrum of the isostructural Eu(III) analogue as spectroscopic probe for site symmetry, the LF symmetry around the Dy(III) centre is assigned as C₂ᵥ. The close proximity (178 cm-1) of the triplet state of the ligand and 4 F9/2 state of the Dy(III) facilitates back energy transfer, thereby rendering 1 emissive only at cryogenic temperatures. The predictive accuracy of the complete active space spin-orbit configuration interaction (CASOCI) method is benchmarked against the experimental emission profile. Overall, we propose a strategy to assign effective LF symmetry around Dy(III), establish magneto-optical correlations, and provide a comprehensive analysis of emission process of 1. Magnetization ; Excited state ; Ground state ; Luminescence ; Isostructural ; Relaxation (psychology) ; Lanthanide ; Quantum tunnelling Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Photochemistry and Electron Transfer Studies
Authors: Mahamudul Hassan Fuad | Md Faysal Nayan
Source: Scientific Reports (article, 2026-04-06)
Field: Materials Science — Materials Chemistry

Impact of material and structural parameters on the performance of advanced low-power CNTFET-based SRAM designs This paper comprehensively evaluates the efficiency of various Carbon Nanotube Field-Effect Transistor (CNTFET)-based static random-access memory (SRAM) cell topologies, including 6T, 8T, 10T, and a modified 10T SRAM design. By employing low-power approaches and utilizing Cadence Virtuoso at 32 nm technology, we explore the impact of tube diameter and dielectric constants on the performance of these SRAM cells. Simulation findings reveal that employing an 8T SRAM cell leads to a 26.5% reduction in write delay and a 28.75% decrease in read delay using silicon dioxide(SiO<sub>2</sub>) as the gate dielectric material (dielectric constant, k=3.9) when CNT tube diameter varies between 1.0179 nm and 1.6443 nm . Further investigations indicate that varying dielectric constants (ranging from 3.9 to 30) while maintaining a constant tube diameter of 1.95575 nm yields a 13.08% reduction in write delay, a 12.13% decrease in read delay, a 2.16% increase in power consumption, and an 11.20% drop in thepower delay product (PDP) value. Through a comprehensive analysis of 6T, 8T, 10T, and 10T (modified) SRAM cells, the modified 10T SRAM cell, with separate paths for read and write operations, exhibits reduced delay and a lower PDP value compared to other SRAM designs.Optimizing tube diameter and utilizing the high carrier mobility of Carbon Nanotubes (CNTs) significantly enhance the performance of SRAM cells. This optimization enables faster switching speeds and reduced propagation delays, making CNTFET-based SRAM cells a promising option for low-power memory devices at the 32 nm technology node. Static random-access memory ; Dielectric ; Transistor ; Power–delay product ; Carbon nanotube ; Reduction (mathematics) ; Back end of line ; Wafer Carbon Nanotubes in Composites ; Low-power high-performance VLSI design ; Radiation Effects in Electronics
Authors: Franceleno Silva Pereira | Marcos Natan da Silva Lima | Francisco Felipe de M. Fideles | Ana Aline C. Alcanfor | Pedro Queiros Santiago | Beatriz Farias Fonseca | Marcelo José Gomes da Silva | Ênio Pontes de Deus | HAMILTON FERREIRA GOMES DE ABREU | Walney Silva Araújo | Mauro Andrés Cerra Flórez
Source: Mechanics of Time-Dependent Materials (article, 2026-03-31)
Field: Materials Science — Metals and Alloys

Microstructure-dependent hydrogen embrittlement of stainless steels for green hydrogen applications Abstract The storage and transportation of green hydrogen (GH 2 ) pose significant challenges for structural materials, particularly due to hydrogen embrittlement (HE), which can degrade the mechanical properties of steels through hydrogen–metal interactions. Understanding the susceptibility of candidate materials to hydrogen-induced damage is therefore essential for the safe deployment of hydrogen infrastructure. This study investigates the hydrogen embrittlement behavior of three stainless steels: ferritic stainless steel 410D, ferritic–martensitic stainless steel 410T, and duplex stainless steel 2205. Hydrogen was introduced through electrochemical charging via chronoamperometry in a 3.5 wt.% NaCl solution, a widely used laboratory approach to promote controlled hydrogen ingress and simulate hydrogen–material interactions relevant to hydrogen service conditions. The influence of charging temperature and exposure time was also evaluated. A comprehensive characterization methodology was employed, including microstructural analysis, chemical composition, hardness and microhardness measurements, uniaxial tensile tests before and after hydrogen exposure, and hydrogen permeation experiments to evaluate hydrogen absorption, diffusion, and transport behavior. The results indicate that hydrogen diffusivity plays a key role in the embrittlement response of the investigated alloys. The ferritic stainless steel 410D exhibited the highest susceptibility to hydrogen-induced degradation, showing the greatest reduction in mechanical properties and the highest hydrogen diffusion coefficient. In contrast, duplex stainless steel 2205 showed comparatively lower hydrogen diffusivity and reduced mechanical degradation under the tested conditions. Overall, the study highlights the critical influence of alloy microstructure, temperature, and exposure time on hydrogen embrittlement behavior and provides a comparative ranking of steel resistance to hydrogen-induced damage under the conditions analyzed. Hydrogen embrittlement ; Hydrogen ; Embrittlement ; Thermal diffusivity ; Alloy ; Environmental stress fracture ; Hydrogen storage ; Diffusion Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Hydrogen Storage and Materials
Authors: Saad Aldawood | Khalid E. Alzahrani | Ahmad A. Alsaleh | Sajid Ali | Aziz A. Aziz | A. M. Kamal | Hamoud Kassim
Source: Journal of King Saud University - Science (article, 2026-02-09)
Field: Materials Science — Materials Chemistry

Hybrid gel composites of melanin and tungsten oxide nanoparticles for enhanced electromagnetic radiation attenuation Polymer-based composites containing nanostructured tungsten oxide (WO₃) within a Pluronic P123-melanin matrix (PM) were prepared and evaluated for high-energy electromagnetic radiation shielding. Composites containing 5%, 10%, 15%, and 20% WO₃ by weight were structurally and optically characterized. X-ray diffraction (XRD) validated the crystalline structure of WO₃, while scanning electron microscopy (SEM) and energy-dispersive X-ray spectroscopy (EDS) revealed uniformly distributed plate-like nanostructures. UV-Vis and photoluminescence (PL) analyses proved significant UV absorption and adjustable emission correlated with increasing WO₃ concentration. Fourier-transform infrared (FTIR) spectroscopy confirmed the chemical stability of the polymer–melanin framework. The addition of WO₃ nanoparticles significantly enhanced the radiation shielding performance, with the 20% WO₃ composite exhibiting the most effective attenuation. Both the linear attenuation coefficient (LAC) and mass attenuation coefficient (MAC) increased with WO₃ concentration, particularly at photon energies below 200 keV. The mean free path (MFP) of WO₃-NPs/PM-5 decreases from 0.275, 6.02, and 7.97 cm to 0.133, 2.85, and 4.13 cm in WO₃-NPs/PM-20 at 31, 662, and 1332 keV, and The half value layer (HVL) of WO₃-NPs/PM-5 decreases from 0.39, 8.69, and 11.05 cm to 0.19, 4.11, and 5.96 cm in WO₃-NPs/PM-20 at 31, 662 and 1332 keV. This reduction across all photon energies is attributed to the increasing concentrations of nanoparticles. Attenuation coefficient ; Mass attenuation coefficient ; Nanoparticle ; Scanning electron microscope ; Spectroscopy ; Tungsten ; Absorption (acoustics) ; Composite number ; Analytical Chemistry (journal) Radiation Shielding Materials Analysis ; Electromagnetic wave absorption materials ; Polymer Nanocomposite Synthesis and Irradiation
Authors: Lang Luo | Yeling Yang | Yubei Zhang | Guobin Mao
Source: Frontiers in Bioengineering and Biotechnology (article, 2026-02-26)
Field: Materials Science — Materials Chemistry

Advances in nanozyme-assisted CRISPR diagnostic technology The clustered regularly interspaced short palindromic repeats (CRISPR) and CRISPR-associated proteins (Cas) system has significant potential in biological diagnostics because of its precise nucleic acid identification abilities. Traditional CRISPR diagnostics, however, have limitations such as insufficient signal output, dependence on exogenous enzymes, and high equipment demands. Nanozymes, as nanomaterials with enzyme-mimetic catalytic activity, integrate the catalytic efficiency of natural enzymes with the stability and modifiability of nanomaterials, providing a viable resolution to the limitations in CRISPR diagnostics. This article comprehensively evaluates the advancements in nanozyme-enhanced CRISPR diagnostic technologies. Furthermore, it delineates the fundamental attributes of the CRISPR diagnostic system and nanozymes, as well as the necessity of their integration. Moreover, the coupling mechanisms between the CRISPR/Cas system and nanozymes, including the regulation of nanozyme catalytic activity by Cas protein function and CRISPR signal amplification facilitated by nanozymes, were also comprehensively evaluated. The application of this technique in detecting nucleic acid and non-nucleic acid targets was assessed. Further, this study discusses the current limitations of this technology, such as complex separation of heterogeneous systems, laborious reaction protocols, and slow detection rates. The future advancements, such as the establishment of homogenous systems, the creation of integrated devices, and the utilization of single-atom nanozymes, have also been discussed in this review. The results of this study will provide references for the comprehensive integration of nanozymes and CRISPR technology, together with their diagnostic applications. CRISPR ; Nucleic acid detection ; Nucleic acid ; Identification (biology) ; Function (biology) ; Genome editing Advanced Nanomaterials in Catalysis ; CRISPR and Genetic Engineering ; Advanced biosensing and bioanalysis techniques