jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Abeer S. Elsherbiny | Mariam M. Fouad | Nehal Salahuddin
Source: Journal of Inorganic and Organometallic Polymers and Materials (article, 2026-03-15)
Field: Chemistry — Inorganic Chemistry

A New pH-Sensitive Zinc-MOF/Magnetite/Sodium Montmorillonite Composite as an Enhanced Carrier for Norfloxacin Drug In the present work, new nanocomposites based on the Zn metal-organic framework (ZIF-8) were developed. The efficacy of the as-synthesized nanocomposites as a delivery system for the norfloxacin drug (NOR) was investigated. Four nanocomposites were obtained by combining ZIF-8 with sodium montmorillonite (ZIF-8/Na+-Mt), magnetite nanoparticles with sodium montmorillonite (Fe3O4/Na+-Mt), ZIF-8 and magnetite nanoparticles (Fe3O4 NPs) with sodium montmorillonite (ZIF-8/Fe3O4/Na+-Mt) and ZIF-8, coated magnetite nanoparticles with Cetyltrimethylammonium bromide with sodium montmorillonite (ZIF-8/CTAB@Fe3O4/Na+-Mt). The synthesized nanocomposites were characterized by several tools. NOR drug was loaded on these nanocomposites through a batch adsorption process. The highest loading of NOR was observed for ZIF-8/CTAB@Fe3O4/Na+-Mt nanocomposite with a percentage of 99.9%. The pH-dependent in vitro release of NOR from the as-synthesized carriers was accomplished. By combining ZIF-8 with Na+-Mt and coating Fe3O4 NPs with CTAB, a successful release of NOR (with a ratio of 52.98%) from ZIF-8/CTAB@Fe3O4/Na+-Mt nanocomposite in a strong acidic medium was achieved without dissolution of ZIF-8 and Fe3O4 NPs. NOR is released from ZIF-8/CTAB@Fe3O4/Na+-Mt with the highest accumulation ratio of 99.56% within 502 h (21 days) at pH 8.5. The mechanism of release was studied using zero-order, first-order, Higuchi and Korsmeyer-Peppas models. The as-prepared nanocomposites exhibited antibacterial activity against Staphylococcus aureus (S. aureus) and Escherichia coli (E. coli) except Fe3O4/Na+-Mt nanocomposite. As a result, ZIF-8/CTAB@Fe3O4/Na+-Mt nanocomposite could be a promising carrier for NOR antibiotic in different pH mediums. Montmorillonite ; Nanocomposite ; Magnetite ; Adsorption ; Nanoparticle ; Dissolution ; Bromide ; Drug carrier Metal-Organic Frameworks: Synthesis and Applications ; Layered Double Hydroxides Synthesis and Applications ; Nanoparticle-Based Drug Delivery
Authors: Zhixiong Liu | Man Zhang | Haobing Yang | chunzhen Zhang | Yu Hou | Junling Wang | Peng Fei | Feng Feng | Yu Feng
Source: Molecules (article, 2026-03-12)
Field: Materials Science — Materials Chemistry

Recent Advances in Bio-Based Fluorescent Hydrogels for Adsorption and Sensing of Toxic Heavy Metal Ions Rapid industrialization and global population growth have led to numerous environmental issues. Among these issues, water polluted with toxic heavy metal ions (HMIs) has become a serious problem. Of the various removal methods, adsorption is considered to be one of the most widely used for purifying wastewater due to its simple operation, high adsorption efficiency, low cost and broad applicability. Bio-based hydrogels are becoming increasingly popular for water purification due to the variety of fabrication and modification methods available. These hydrogels act as adsorption aggregators, increasing the local concentration of HMIs. Bio-based fluorescent hydrogels with fluorescent sensors could be further used to sensitively detect the HMIs, accompanied by an obvious fluorescence quenching. The non-radiative energy transfer between the fluorescent sensor and the adsorbed metal ions is responsible for the sensitive detection. In this review, the recent progress of bio-based fluorescent hydrogels for the adsorption and sensing of toxic HMIs is fully summarized. According to the natural hydrogel sources, the bio-based hydrogels, including cellulose-, chitosan-, alginate- and lignin-based hydrogels, are discussed separately. Finally, the challenges, suggestions and opportunities involved in developing novel bio-based fluorescent hydrogels for the adsorption and sensing of toxic HMIs are presented. Adsorption ; Self-healing hydrogels ; Fluorescence ; Metal ions in aqueous solution ; Metal ; Wastewater Carbon and Quantum Dots Applications ; Molecular Sensors and Ion Detection ; Fluoride Effects and Removal
Authors: Piotr Aleksander Guńka | Maciej Dranka | Christopher J. Ridley | Nicholas P. Funnell | Craig L. Bull
Source: CrystEngComm (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

High-pressure neutron powder diffraction study of an arsenolite deuterium inclusion compound: structure and formation kinetics High-pressure neutron diffraction shows that arsenolite forms a stable 1 : 2 deuterium inclusion compound (As 4 O 6 ·2D 2 ), where D 2 occupies one crystallographic site and becomes rotationally disordered on decompression without additional site occupancy. Neutron diffraction ; Deuterium ; Inclusion (mineral) ; Kinetics ; Powder diffraction ; Diffraction Crystal Structures and Properties ; Nuclear materials and radiation effects ; High-pressure geophysics and materials
Authors: Jagriti Gupta | Pooja Yadav | Deepika Sherawat | Anita Yadav | Jaydeep Bhattacharya | Ranjita Ghosh Moulick
Source: Discover Electrochemistry. (article, 2026-02-19)
Field: Materials Science — Polymers and Plastics

Recent advancements in sustainable organic electrochemical transistors (OECTs) through green electrochemistry for improved healthcare and environmental monitoring In electrochemistry, ions and electrons move together to carry charge and drive chemical reactions, which has resulted in the innovation of many technologies, such as energy storage batteries, biosensors, and fuel cells. Organic electrochemical transistors (OECTs) combine the principles of electrochemistry and organic electronics. Here, the current flow is governed by the coordinated movement of ions and electrons. Typically, ions from an electrolyte enter an organic channel and modify its doping state, which results in changed conductivity and overall electrical response. OECTs can operate efficiently at low voltages in aqueous environments. It exhibits improved dielectric properties and can integrate naturally well with biological systems. This enables them to be well-suited candidates for real-time biosensing, electrophysiological recording, and in vivo monitoring. Apart from this, their simple fabrication process and robustness on wet or flexible substrates further enhance their compatibility with biological applications. Thus, they offer superior performance compared to organic field-effect transistors (OFETs), which basically operate on interfacial charge modulation. OECTs can also amplify weak biological signals and track environmental parameters. It makes them a versatile tool for point-of-care (POC) diagnostics, wearable health monitoring, pollutant detection, and precision agriculture. However, there are concerns regarding stability, scalability, and environmental impact that may hinder the widespread adoption of OECTs. This review reports the use of green electrochemistry in OECT design, with particular emphasis on environmentally friendly materials, biodegradable polymers, non-toxic electrolytes, low energy manufacturing techniques, and translation opportunities, etc., which is consistent with the vision of a circular economy and reduced e-waste. Transistor ; Environmentally friendly ; Bioelectronics ; Electrochemical energy conversion ; Electrochemistry ; Wearable computer ; Supercapacitor ; Electrolyte Conducting polymers and applications ; Organic Electronics and Photovoltaics ; Covalent Organic Framework Applications
Authors: Beatrice Cipriani | Hender López
Source: Soft Matter (article, 2026-01-01)
Field: Materials Science — Biomaterials

Impact of protein corona morphology on nanoparticle diffusion in biological fluids: insights from a mesoscale approach Nanoparticles (NPs) demonstrate considerable potential in medical applications, including targeted drug delivery and diagnostic probes. However, their efficacy depends on their ability to navigate through the complex biological environments inside living organisms. In such environments, NPs interact with a dense mixture of biomolecules, which can reduce their mobility and hinder diffusion. Understanding the factors influencing NP diffusion in these environments is key to improving nanomedicine design and predicting toxicological effects. In this study, we propose a computational approach to model NP diffusion in crowded environments. We introduce a mesoscale model that accounts for the combined effects of the protein corona (PC) and the crowded medium on NP mobility. By including volume-exclusion interactions and modelling the PC both explicitly and implicitly, we identify key macromolecular descriptors that affect NP diffusion. Our results show that the morphology of the PC can significantly affect the diffusion of NPs, and the roles of the occupied volume fraction and the size ratio between tracers and crowders are analysed. The results also show that approximating large macromolecular assemblies with a hydrodynamic single-sphere model leads to inexact diffusion estimates. To overcome the limitations of single-sphere representations, a strategy for an accurate parameterization of NP-PC systems using a single-sphere model is presented and the validity and limitations of the model are discussed. Mesoscale meteorology ; Nanomedicine ; Diffusion ; Nanoparticle ; Macromolecule ; Corona (planetary geology) Nanoparticle-Based Drug Delivery ; Electrostatics and Colloid Interactions ; Characterization and Applications of Magnetic Nanoparticles
Authors: Baozhou Zhao | Yuan Li | Haiguang Gao | Jia Guo | Xiaohao Shi | Qingyun Shi | Xinxin Wang | Runkuo Han | Yufei Liu | Qingshuang Wang | Chaoyue Zhao | Jianguang Yuan
Source: Nano Research (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Enhanced hydrogen storage kinetics of magnesium hydride enabled by graphene-supported Pd–Ni bimetallic nanocatalysts To address the sluggish hydrogen sorption kinetics of MgH<sub>2</sub>, a novel Mg-PdNi@rGN composite is prepared by integrating graphene nanosheet–supported Pd-Ni bimetallic catalysts via a combined hydriding combustion synthesis (HCS) and mechanical milling (MM) strategy. The composite exhibits exceptional hydrogen storage performance, with a dehydriding onset temperature of ~140 °C and a peak desorption of 256.9 °C (94.7 °C lower than pure Mg), and an activation energy of only 70.5 kJ mol<sup>-1</sup>. Remarkably, the composite achieves 6.46 wt% hydrogen uptake within 100 s at 100 °C and releases 6.70 wt% H<sub>2</sub> in 400 s at 300 °C, maintaining 98.95% capacity retention after 15 cycles. First-principles calculations elucidate that the PdNi nanocatslyst induces interfacial electron redistribution, effectively weakening Mg-H bonding. Complementary experimental characterizations reveal that the in-situ formed Mg<sub>2</sub>NiH<sub>4</sub> and MgPd phases serve as efficient hydrogen transport channels, while the graphene matrix simultaneously enhances thermal/electrical conductivity and suppresses particle agglomeration. This work establishes a new paradigm for the rational design of high-performance Mg-based hydrogen storage materials through the synergistic coupling of bimetallic catalysts with two-dimensional carbon supports. Hydrogen storage ; Bimetallic strip ; Nanomaterial-based catalyst ; Magnesium hydride ; Catalysis ; Hydrogen ; Composite number ; Graphene ; Desorption Hydrogen Storage and Materials ; Electrocatalysts for Energy Conversion ; Catalysis and Hydrodesulfurization Studies
Authors: A. G. Melkonyan | G. A. Mantashian | D. B. Hayrapetyan
Source: arXiv (Cornell University) (article, 2026-03-24)
Field: Materials Science — Materials Chemistry

Charge Transport Modeling of CdSe/ZnS core/shell Quantum Nanorod Light-Emitting Diodes In this study, we investigate the electronic structure, charge transport dynamics, and optical properties of a quantum dot light-emitting diode (QD-LED) featuring a double nanorod (NR) emission layer composed of CdSe-ZnS core-shell structures. Utilizing a rigorous self-consistent numerical approach, we solve the coupled Schrodinger-Poisson equations iteratively to obtain accurate wave functions, energy levels, and potential profiles under varying external bias voltages. Detailed analyses reveal voltage-dependent electron localization dynamics, demonstrating a systematic transition of electrons between distinct NR regions via quantum tunneling. Charge density and electrostatic potential distributions are modeled comprehensively, employing the asymmetric Erlang distribution to characterize interface effects. By calculating current-voltage (I-V) characteristics and photoluminescence spectra, we demonstrate that external voltage serves as a robust tuning parameter for modulating emission energies and intensities, underscoring the potential of these NR-LED systems for tunable optoelectronic and photonic applications. Quantum dot ; Diode ; Photoluminescence ; Electron ; Quantum ; Charge (physics) ; Photonics ; Charge density ; Light-emitting diode Quantum Dots Synthesis And Properties ; Semiconductor Quantum Structures and Devices ; Nanowire Synthesis and Applications
Authors: Jun Haruyama | Fumitaka Takeiri | Genki Kobayashi | Osamu Sugino
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Elucidation of superionic conduction in K <sub>2</sub> NiF <sub>4</sub> -type Ba–Li oxyhydrides from a first-principles molecular dynamics study The microscopic hydride-ion (H − ) dynamics and superionic conduction characteristics of K 2 NiF 4 -type oxyhydrides, Ba 1.75 LiH 2.7 O 0.9 , were investigated by first-principles molecular dynamics simulations. Molecular dynamics ; Thermal conduction ; Fast ion conductor ; Dynamics (music) ; Ionic conductivity Inorganic Fluorides and Related Compounds ; Hydrogen Storage and Materials ; Thermal Expansion and Ionic Conductivity
Authors: Siqi Xia | Guojie Wu | Dongfang Huang | Guixiang Ma | Haonan Cai | Jinyuan Jiang | Quanbao Zhou | Xuebo Yan | Peng Lv
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Tailoring hydrogenation, thermodynamic properties and oxidation resistance of TiFe alloy by only regulating the stoichiometric ratio of Ti and Fe elements This study systematically investigates the effect of regulating the stoichiometric ratio of Ti and Fe elements on the microstructure, hydrogenation properties, thermodynamics and oxidation resistance of Ti <sub><i>x</i></sub> Fe<sub>2-<i>x</i></sub> (<i>x</i> = 1, 1.1, 1.2, 1.3) alloys. Microstructural analysis reveals that all as-cast alloys except <i>x</i> = 1 alloy consist of a TiFe main phase and Ti<sub>2</sub>Fe secondary phase. Increasing Ti content leads to the expansion of the lattice parameters, unit cell volume and crystallite size of the TiFe phase, alongside an increase in the area percentage of a dark phase observed in the microstructure. Regarding hydrogenation, higher Ti content enhances first hydrogenation kinetics and increases the maximum hydrogen storage capacity from 1.91 wt% (<i>x</i> = 1.1) to 2.27 wt% (<i>x</i> = 1.3), which is attributed to the dark phase facilitating hydrogen dissociation and diffusion. However, the reversible hydrogen storage capacity decreases from 1.37 wt% (<i>x</i> = 1.1) to 1.10 wt% (<i>x</i> = 1.3), likely due to the formation of stable TiH <sub><i>x</i></sub> hydrides. Thermodynamically, the activation energy of hydrogen absorption decreases with higher Ti content (from 18.62 kJ mol<sup>-1</sup> of <i>x</i> = 1.1 to 11.97 kJ mol<sup>-1</sup> of <i>x</i> = 1.3), indicating enhanced hydrogen diffusion. Conversely, the activation energy of hydride decomposition and the hydride stability increases with Ti content. Furthermore, the oxidation resistance of the alloys deteriorates as Ti content increases, ascribed to the higher oxidation sensitivity of Ti compared to Fe. Stoichiometry ; Alloy ; Redox ; Solid solution ; Metal Hydrogen Storage and Materials ; Hydrogen embrittlement and corrosion behaviors in metals ; Fusion materials and technologies
Authors: Mona Fadel | A. Gallo-Córdova | Pablo Álvarez-Alonso | Alberto Castro-Muñiz | A. Adawy | Jesús A. Blanco | Montserrat Rivas | J. I. Paredes | Fabián Suárez-García | Pedro Gorria
Source: Journal of Materials Chemistry A (article, 2026-01-01)
Field: Chemistry — Inorganic Chemistry

Exploiting nickel–organic-frameworks in the temperature-controlled synthesis of carbonized nickel nanoparticles for magnetic purification of acidic water Controlled carbonization of hybrid NiOF powders produces graphite-encapsulated Ni nanoparticles with excellent performance for acidic water remediation. The powders can be easily recovered by magnetic separation after the adsorption process. Carbonization ; Nickel ; Adsorption ; Nanoparticle ; Magnetic nanoparticles ; Work (physics) Metal-Organic Frameworks: Synthesis and Applications ; Supercapacitor Materials and Fabrication ; Carbon Dioxide Capture Technologies
Authors: Maximilian Pache | Michaela D. Detsi | Ioannis D. Mandilaras | Dimos A. Kontogeorgos | Maria A. Founti
Source: Preprints.org (preprint, 2026-03-09)
Field: Materials Science — Polymers and Plastics

Thermal Dehydration of Hydrated Salts During Fire Exposure and Its Role in Predicting the Performance of Gypsum Based Systems Gypsum based fire protection relies on thermally activated dehydration, where chem-ically bound water is released and evaporated, producing an endothermic heat sink and delaying heat penetration through assemblies. In parallel, non-organic hydrated salts are increasingly used as flame retardant additives in gypsum-based systems to enhance heat absorption over targeted temperature ranges. Fire simulation tools and performance-based fire engineering methods require dehydration kinetics and reaction enthalpies that can be implemented as coupled thermal chemical source terms. How-ever, additive specific kinetic datasets suitable for such implementation remain limited, especially under restricted vapor exchange conditions representative of porous con-struction materials. The present study investigates the thermal decomposition behavior and dehydration kinetics of selected non-organic hydrated salts—aluminium trihydrate (ATH), magne-sium hydroxide (MDH), calcium aluminate sulphate (CAS), and magnesium sulphate heptahydrate (ESM)—commonly used as flame-retardant additives in gypsum-based construction materials. Differential scanning calorimetry (DSC) experiments were conducted at three heating rates (10, 20, and 30 K/min for MDH, CAS and ESM and 20, 40 and 60 K/min for GB-ATH) up to 600 °C using pinhole crucibles to simulate autogenous vapor pressure. Thermal analysis revealed that ATH, MDH, and CAS undergo single-step dehydration, while ESM exhibits a complex multi-step mechanism involving the formation of in-termediate meta-stable hydrates. Kinetic parameters were determined using both model-free (Starink) and model-fitting approaches. The derived activation energy profiles confirmed the single-step nature of ATH and MDH and identified CAS and ESM as multi-stage systems. All reactions were well described using the Avrami–Erofeev model, indicating nucleation-and-growth mechanisms. The extracted kinetic triplets were validated through numerical simulation, showing close agreement with experimental α(t) and dα/dt(T) data. The resulting kinetic triplets and dehydration enthalpies form a directly usable dataset for coupled heat transfer and dehydration models of gypsum-based assemblies, enabling improved parameter-ization of endothermic heat sinks and bound water release in fire safety engineering simulations. Endothermic process ; Thermal decomposition ; Dehydration ; Differential scanning calorimetry ; Kinetics ; Activation energy ; Gypsum ; Hydroxide Flame retardant materials and properties ; Fire effects on concrete materials ; Fire dynamics and safety research
Authors: Yifan Li
Source: Transactions on Environment Energy and Earth Sciences (article, 2026-01-22)
Field: Materials Science — Biomaterials

Research on the Design, Preparation and Application of Core-Shell Nanocapsules A 160 nm monodisperse core shell nanocapsule architecture integrates three hierarchical diffusion control strata: core Stokes Einstein viscosity damping, shell polymer free volume obstruction, and outer layer electro steric shielding. These are embedded within a single step low shear solvent displacement interfacial polycondensation protocol that eliminates secondary emulsification. Continuum scale modeling quantitatively links core viscosity, shell cross link density and surface zeta potential to predict the effective diffusion coefficient and the magnitude of stimulus triggered permeability jumps. Experimental validation yields carriers that reproducibly exhibit below 10 percent initial burst release, below 50 ppm residual solvent, above 80 percent biphasic loading efficiency, and simultaneous compliance with food grade oral safety intestinal targeting and textile grade laundering durability air permeability metrics. The unified framework furnishes a mechanistic regulation aligned sector agnostic design toolkit for next generation programmable nano delivery systems, bridging molecular level diffusion physics with scalable green manufacturing and cross industry performance benchmarks while offering immediate translational utility for functional foods, nutraceuticals, cosmeceuticals and smart textiles. Dispersity ; Rheology ; Nanocapsules ; Polyester ; Polymer ; Breakup ; Nanoparticle ; Durability ; Inert Nanoparticle-Based Drug Delivery ; Nanocomposite Films for Food Packaging ; Advanced Drug Delivery Systems
Authors: Anwar Alsawi | Hessa Alotaibi | Lamia Alhumaidan | Majidah Alshudukhi | Mariam Aloufi | Monerah Alnassar | Shaden Alnawdali | Shahad Alsaqabi | Shouq Alharbi | Yasmeen Alanbar | Weam Alolayt | Sonia Bouzgarrou
Source: OALib (article, 2026-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Simulation of the CDs/TiO2 Sample Behavior and Analysis of Its Curve Variations via SCAPS The development of low-cost and environmentally friendly solar cell technologies has attracted significant attention as an alternative to traditional siliconbased devices.Carbon dots (CDs), owing to their tunable optical band gap, strong absorption in the visible spectrum, and excellent electron-donating properties, have emerged as promising sensitizers and interfacial modifiers in solar energy conversion systems.In this study, we present a systematic investigation of CDs/TiO 2 heterojunction solar cells using both experimental findings reported in the literature and numerical simulations performed with SCAPS-1D.The structural configuration consists of a transparent conducting oxide (TCO), a TiO 2 electron transport layer, a CDs absorber, and metallic contacts.Current density-voltage (J-V) characteristics were obtained to evaluate photovoltaic performance.The results demonstrate a short-circuit current density (Jsc) of approximately 16.518 mA/cm 2 , an open-circuit voltage (V OC ) of about 0.772 V, a fill factor (FF) of 51.44 %, and a power conversion efficiency (PCE) approaching 6.56%.These values are consistent with experimental studies, validating the potential of CDs as efficient light harvesters.Furthermore, the role of interfacial defects and contact properties was analyzed, highlighting the importance of interface engineering to minimize recombination losses. Sample (material) ; Curve fitting ; Measure (data warehouse) ; Noise (video) Electron and X-Ray Spectroscopy Techniques ; Surface Roughness and Optical Measurements ; Theoretical and Computational Physics