jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: H. S. Gadow | N. M. Abd El-Monem | R. M. El-Settawy
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Use of Swiss chard stems and green pea peel extracts as anticorrosive agents for aluminum in 1 M HCl Sustainable plant-based biomass has emerged as a significant resource for corrosion mitigation in metallic alloys. This study evaluated the efficiency of Swiss chard stems (SCS) and green pea peel (GPP) extracts in a 1 M HCl medium as low-cost and low-toxicity inhibitors for inhibiting aluminum corrosion. The inhibition performance of the inhibitors was assessed through a combination of techniques, including weight loss (WL) analysis, surface characterization of the metal samples <i>via</i> X-ray photoelectron spectroscopy (XPS) as well as atomic force microscopy (AFM), and electrochemical methods, including electrochemical impedance spectroscopy (EIS) as well as potentiodynamic polarization (PDP). WL indicated that the inhibition efficiency (% I.E.) increased in response to an increase in SCS and GPP extract concentrations, reaching up to 91.5% and 83.1%, respectively, at 250 ppm and 55 °C. Potentiodynamic polarization results confirmed that SCS and GPP extracts function as mixed-type inhibitors. Temperature-dependent studies allowed for the determination of thermodynamic activation parameters, while adsorption behavior was found to conform to the Langmuir isotherm more than the Henry isotherm. XPS along with AFM indicated that an inhibitory layer had formed over the surface of aluminum. Additionally, quantum chemical parameters facilitated a deeper insight into the mechanism of the inhibition. The analysis of the adsorption configuration of SCS and GPP extract molecules on the surface of aluminum specimens was conducted by molecular dynamics simulations. Finally, a comparative economics study was discussed. X-ray photoelectron spectroscopy ; Dielectric spectroscopy ; Adsorption ; Langmuir adsorption model ; Electrochemistry ; Metal ; Aluminium Corrosion Behavior and Inhibition ; Aluminum toxicity and tolerance in plants and animals ; Bauxite Residue and Utilization
Authors: Shenli Zhang | Andrew J. E. Rowberg | S. W. Kang | Joel B. Varley
Source: Chemistry of Materials (article, 2026-02-23)
Field: Materials Science — Materials Chemistry

First-Principles Evaluation of Proton Hopping in Tetrahedral Oxide Motifs Proton-conducting oxides (PCOs) are important materials used as ionic conductors for energy conversion technologies. Existing research efforts on PCO optimization and discovery generally focus on complex perovskite-based oxides that require doping and alloying to engineer oxygen deficiency and high proton conductivity. However, the variety of chemical compositions and coordination environments in oxides poses challenges for efficient materials design. In this computational study, we construct a database of simplified motifs to elucidate the relationship between fundamental materials chemistry and proton kinetics. Specifically, we focus on the zincblende crystal structure as a proxy for tetrahedral metal-oxide (<i>M</i>-O) coordination environments. We systematically quantified the effects of cation type, oxidation states, and <i>M</i>-O bond lengths on the proton hopping barrier, and found that strong <i>M</i>-O bonds and metal cations with large and variable oxidation states (e.g., Mo<sup>6+</sup>, V<sup>5+</sup>) lead to smaller proton hopping barriers. By mapping the candidate cations and their preferred bond geometries onto materials databases such as the Inorganic Crystal Structure Database (ICSD) and Materials Project, we identified real materials containing the corresponding metal-oxide units. In general, we observed good agreement between the calculated proton hopping barriers obtained in real crystal structures and those predicted by our motif database. We also discuss the limitations of our model and possible future extensions to improve its predictive capabilities. Overall, our model provides a first step for the rational design and quick screening of energy-efficient PCOs. Ionic bonding ; Proton ; Crystal structure ; Oxide ; Tetrahedron ; Crystal chemistry ; Crystal structure prediction ; Metal ; Electronic structure ; Chemical bond Electronic and Structural Properties of Oxides ; Advancements in Solid Oxide Fuel Cells ; Advanced Chemical Physics Studies
Authors: Ingrid Suzana | Michel Giorgi | Anthony Kermagoret | Alexandre Martinez | David Bardelang
Source: ChemRxiv (article, 2026-03-25)
Field: Materials Science — Materials Chemistry

Molecular Adsorbing Host•Guest (MAHG) Crystals: A New Paradigm for Porous Materials? Since the discovery of hostguest complexes, we have assisted to huge developments of this part of chemistry, liquid state studies brightly leading the way.In this context, numerous macrocycles and cages have shown exceptional relevance for selective and controllable guest capture and release mainly based on 1:1 hostguest complexes.With such attributes, applications pertaining to sequestration, separation, catalysis, template synthesis and more generally to biology and materials science have flourished over time.Comparatively, the solid-state chemistry of hostguest complexes is less developed, especially that involving macrocyclic hosts.In this context, we recently reported the crystal structure of what could be the first of a series of Molecular Adsorbing HostGuest (MAHG) crystals featured by several new properties.Whereas a rapidly growing field today exists about porous Hydrogen-bonded Organic Frameworks (HOFs), some composed of macrocyclic "hosts only", an unchartered territory appears within reach for (macrocyclic) "hostguest complexes".Given the huge diversity of hostguest complexes described in the liquid state, rapid developments of MAHG type materials are expected in the near future. Porosity ; Adsorption ; Porous medium Mesoporous Materials and Catalysis ; Metal-Organic Frameworks: Synthesis and Applications ; Covalent Organic Framework Applications
Authors: Sabbir Hossain | Sk. Tanjim Jaman Supto | Tahzib Ibrahim Protik | Md. Nurjaman Ridoy
Source:  (article, 2026-03-09)
Field: Materials Science — Materials Chemistry

Environmental Applications of Quantum Dots in Photocatalytic Treatment of Urban Wastewater Quantum dots (QDs) have drawn a lot of attention as photocatalytic materials due to the growing need for environmentally friendly wastewater treatment technologies. Among these, carbon-based QDs, including graphene oxide quantum dots (GOQDs), graphitic carbon nitride (g-C3N4), and carbon quantum dots (CQDs), have exceptional optical, electronic, and surface characteristics that increase their suitability for degrading pollutants when exposed to sunlight or visible light. These composites are better at transferring charges, staying stable in light, and breaking down pollutants. Metal-based QDs like ZnO and CdS also have strong photocatalytic activity, but their sustainability remains a concern due to the potential release of toxic ions when they corrode in light. The green synthesis approach addresses these challenges. Using natural extracts, like polyphenols from tea leaves, to biofunctionalize surfaces has been shown to reduce toxicity and improve photocatalytic performance. Green synthesis using renewable precursors solves problems with toxicity, resource depletion, and environmental pollution, which supports a low-impact and circular technological approach. This study examines recent developments in the making, modifying, and use of QD-based photocatalysts in the environment, with a focus on CQD/g-C3N4 hybrid systems. Future research should focus on making green, non-toxic, regenerable, and highly active carbon-based QDs for safe large-scale water treatment. Photocatalysis ; Quantum dot ; Graphene ; Carbon quantum dots ; Wastewater ; Graphitic carbon nitride ; Sustainability ; Environmentally friendly Carbon and Quantum Dots Applications ; Advanced Photocatalysis Techniques ; Advanced Nanomaterials in Catalysis
Authors: Ke Wang | Xiaoting Yang | Tongyu Liu | Wei Zhang
Source: Materials (article, 2026-04-09)
Field: Materials Science — Polymers and Plastics

Infrared Stealth Characteristics of WO3-Based Electrochromic Devices Mediated by Zn2+-Al3+ Gel Electrolyte As one of the core technologies in modern national defense and security fields, infrared stealth technology aims to realize the controllable regulation of the radiation characteristics of targets in the infrared band. This paper focuses on a novel electrochromic device with a structure of WO3/nickel mesh/Al3+-Zn2+gel electrolyte/zinc foil. The structural composition and working mechanism are systematically analyzed, and the infrared stealth regulation performance is emphatically studied. The WO3 thin film and device structure were characterized by scanning electron microscopy (SEM). The infrared emissivity modulation and optical response properties of the device were measured using an infrared thermal imager and a UV-Vis-NIR spectrophotometer. The prepared WO3 film exhibits a dense spherical morphology, indicating excellent uniformity and compactness. After 1000 cycles, the areal capacitance of the device remains 83.7% of its initial value, demonstrating good cycling stability. Under the voltage regulation of −0.1 V to 1.1 V, the emissivity ε of the device at the typical mid-wave infrared wavelength of 4.0 μm decreases from 0.89 (−0.1 V) to 0.67 (1.1 V), with an absolute modulation amplitude Δε of 0.22. At the typical long-wave infrared wavelength of 8.7 μm, ε decreases from 0.96 (−0.1 V) to 0.69 (1.1 V), with an absolute modulation amplitude Δε of 0.29. The electrochromic switching times for coloring and bleaching are 10.1 s and 2.44 s, respectively. According to infrared thermal imaging tests, in the temperature range of 30–40 °C, the surface temperature difference ΔT between the colored state and bleached state increases from 4.3 °C to 4.6 °C. The maximum regulation amplitude reaches 4.6 °C at 40 °C. The device achieves efficient regulation of infrared emissivity through the electrochromic effect, providing a new device design strategy for infrared stealth technology. Infrared ; Electrochromism ; Emissivity ; Wavelength ; Electrochromic devices ; Amplitude ; Modulation (music) ; Electrolyte Transition Metal Oxide Nanomaterials ; Thermal Radiation and Cooling Technologies ; Pigment Synthesis and Properties
Authors: A. G. Darwish | M. Farouk | Mostafa I. Abdelglil | H. A. Abo-Mosallam
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Ceramics and Composites

Effect of Bi <sup>3+</sup> on the physical, mechanical, and dielectric properties of cadmium silicate glasses for energy storage devices Glasses with the composition of (60 - <i>X</i>)CdO-<i>X</i>Bi<sub>2</sub>O<sub>3</sub>-40SiO<sub>2</sub> (<i>X</i> = 0, 7.5, 15, and 30 mol%) were synthesized by melt-quenching. Their physical properties and FTIR spectra confirmed that the network strength weakened with the increase in CdO substitution by Bi<sub>2</sub>O<sub>3</sub>. The incorporation of Bi<sub>2</sub>O<sub>3</sub> disrupts Si-O-Si bonds, forming non-bridging oxygen atoms that increase the molar volume and reduce the packing density. Dielectric spectra (0.1 Hz-10 MHz and 30-150 °C) showed increased permittivity and dielectric loss with Bi<sub>2</sub>O<sub>3</sub> addition, strong frequency/temperature dependence, and thermally activated mid-frequency relaxations. The AC conductivity increased with the frequency: gradually (0.1-10 Hz), moderately (10 Hz-100 kHz), and sharply (1-10 MHz). The permittivity ranges are 18-27 (<i>X</i> = 0), 17-45 (<i>X</i> = 7.5), 17-55 (<i>X</i> = 15), and 24-65 (<i>X</i> = 30), with maxima at 0.1 Hz and over a temperature range of 30-150 °C. Doped samples exhibited conductivity shoulders coinciding with loss peaks. Mechanical moduli and microhardness decreased with Bi<sub>2</sub>O<sub>3</sub> addition, confirming network softening. These glasses combined high dielectric performance and thermal stability, with potential for reprocessing, making them suitable for power-electronics components used in applications such as electric mobility, solar inverters, and wind-turbine converters. Dielectric ; Polarizability ; Softening ; Energy storage ; Cadmium ; Silicate glass ; Silicate Glass properties and applications ; Microwave Dielectric Ceramics Synthesis ; Dielectric properties of ceramics
Authors: Oluwafemi Adebayo Oyewole | Olayemi Felicia Amole | Emmanuel Nmadu Majin | N. R. Maddela
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Biomaterials

Antimicrobial nanomaterials in food packaging and preservation The rising global challenge of food spoilage has led to significant economic losses and jeopardizes food security worldwide. This has led to the generation of innovative and sustainable preservation techniques. This review explores the use of antimicrobial nanomaterials in food packaging and preservation as a promising solution to the global challenge of food spoilage. Nanomaterials have outstanding properties that include efficient antimicrobial capabilities, biodegradability and improved barrier properties. The mechanism of antimicrobial action of these nanomaterials such as disruption of the cell membrane, generation of reactive oxygen species (ROS), and damage of the cell's DNA, make them effective against the action of pathogenic microorganisms. The mechanistic chemistry of antimicrobial nanomaterials involves the disruption of the cell wall, intracellular penetration, oxidative stress, signal transduction modulation, ion release and synergistic effects, and direct nano-bio interactions. Nanomaterials undergo diverse transformation processes including aggregation, agglomeration, dissolution, chemical speciation, protein corona and bio-molecular interactions. Although nanomaterials offer substantial benefits, there are still challenges such as risks of toxicity, regulatory setbacks, scalability and environmental impacts that affect their adoption. Future research focusing on improving the safety of nanomaterials, incorporating emerging technologies like 3D printing will further revolutionize antimicrobial nanomaterials for food packaging and preservation, which will facilitate food safety, reduce waste and meet global food security demands. Food spoilage ; Food packaging ; Food security ; Food preservation ; Food safety ; Antimicrobial ; Food products ; Active packaging Nanocomposite Films for Food Packaging ; Nanoparticles: synthesis and applications ; Advanced Cellulose Research Studies
Authors: X. Li | Zhen Li
Source: Journal of Computer-Aided Molecular Design (article, 2026-03-03)
Field: Materials Science — Biomaterials

Advances in the application of molecular docking in nanomedicine Nanomedicine ; Context (archaeology) ; Drug delivery ; Drug discovery ; Docking (animal) ; Human use Nanoparticle-Based Drug Delivery ; Supramolecular Chemistry and Complexes ; Supramolecular Self-Assembly in Materials
Authors: Nguyễn Thành Tiên | Nguyen Thanh Son | Truong Tuan Vu | R. Ponce-Pérez | J. Guerrero-Sánchez | D. M. Hoat
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Electronic and magnetic properties of defective and Fe-doped InS monolayers adjusted by hole doping as a second functionalization step: a first-principles study In this work, hole doping is proposed as a second functionalization step to modify the electronic and magnetic properties of defective and Fe-doped InS monolayers. The pristine monolayer is confirmed to be a two-dimensional (2D) material with an indirect gap of 1.65 eV, whose In-S chemical bonds exhibit both covalent and ionic characters. The creation of a single In vacancy (1Va<sub>In</sub>) or a pair of In vacancies (2Va<sub>In</sub>) induces half-metallicity in the InS monolayer. In these cases, total magnetic moments of 1.00 and 2.00<i>µ</i> <sub>B</sub>, respectively, are obtained, where S atoms closest to defect sites produce primarily the system magnetic moments. Meanwhile a single S vacancy (1Va<sub>S</sub>) induces no magnetism, however this defect causes a band gap reduction of the order of 28.48%. Significant magnetism is also obtained by Fe doping (Fe<sub>In</sub>) with an overall moment of 5.00<i>µ</i> <sub>B</sub>, originating primarily from the transition metal impurity. Moreover, a magnetic semiconductor nature is also developed in the InS monolayer through doping with an Fe atom. The in-plane magnetic anisotropy (IMA) is confirmed for the magnetic 1Va<sub>In</sub>@mo, 2Va<sub>In</sub>@mo, and Fe<sub>In</sub>@mo systems. Further, the pristine InS monolayer is magnetized with a hole concentration of 1.5 holes per supercell. Both the magnetization and IMA of the 1Va<sub>In</sub>@mo system can be significantly enhanced by hole doping, while the magnetism in the 2Va<sub>In</sub>@mo system disappears upon adding a hole in its lattice. The nonmagnetic 1Va<sub>S</sub>@mo system becomes magnetic when it has been hole-doped with total magnetic moment up to 0.89<i>µ</i> <sub>B</sub>. It is found that hole doping enhances the IMA of the Fe<sub>In</sub>@mo system, despite its magnetic moment reducing. In addition, the electronic structures of the considered InS systems can be effectively controlled by hole doping, where the hole level plays a key role. Our findings pave a solid way to functionalize the InS monolayer towards diverse spintronic and optoelectronic applications. Monolayer ; Magnetic moment ; Magnetism ; Doping ; Magnetization ; Vacancy defect ; Magnetic anisotropy ; Ionic bonding ZnO doping and properties ; Semiconductor Quantum Structures and Devices ; Chalcogenide Semiconductor Thin Films
Authors: Hubert A. A. Alvarez | Arnaldo Del Franzz Alvarez G. | Pedro J. A. Alvarez G. | Diego A. H. Alvarez G.
Source: International journal of research and scientific innovation (article, 2026-01-01)
Field: Materials Science — Metals and Alloys

Causes of Transient Oxygen Protection and Hydrogen-Induced Degradation in Api 5l X65 Steel This article analyzes the electronic causes by which the oxygen–iron (O–Fe) interaction inhibits hydrogen (H₂) permeation in API 5L X65 steels, which are candidates for hydrogen transportation infrastructures. It is demonstrated that oxygen, due to its high electron affinity and the stability of its 2p orbitals, electronically dominates the iron surface. Through a quantum-level analysis based on fundamental periodic properties, it is shown that O(2p)–Fe(3d) hybridization induces charge redistribution and a downward shift of the d-band center, weakening the Fe–H bond. This effect reduces hydrogen adsorption, dissociation, solubility, and permeation in the near-surface layers of the steel. However, this inhibition is transient: the intrinsic properties of hydrogen—its small atomic size, high diffusivity, reducing character, and the action of high pressures—allow the progressive degradation of the oxidized layer, restoring permeation and promoting embrittlement mechanisms. From a quantum perspective, hydrogen exploits the high electronic density of states near the Fermi level to stabilize Fe–H bonds and electronically displace oxygen. This interaction explains its high solubility in the metal and its ability to overcome the initial barrier imposed by oxygen. Understanding this behavior provides a conceptual basis for the rational design of hydrogen-resistant steels through alloying strategies, surface passivation, and control of operating conditions. Permeation ; Hydrogen ; Embrittlement ; Degradation (telecommunications) ; Hydrogen embrittlement ; Redistribution (election) ; Metal Hydrogen embrittlement and corrosion behaviors in metals ; Corrosion Behavior and Inhibition ; Electrocatalysts for Energy Conversion
Authors: Michiko Yoshitake | Yuta Suzuki | Ryo Igarashi | Yoshitaka Ushiku | Keisuke Nagato
Source: ArXiv.org (article, 2026-03-12)
Field: Materials Science — Materials Chemistry

MaterialFigBENCH: benchmark dataset with figures for evaluating college-level materials science problem-solving abilities of multimodal large language models We present MaterialFigBench, a benchmark dataset designed to evaluate the ability of multimodal large language models (LLMs) to solve university-level materials science problems that require accurate interpretation of figures. Unlike existing benchmarks that primarily rely on textual representations, MaterialFigBench focuses on problems in which figures such as phase diagrams, stress-strain curves, Arrhenius plots, diffraction patterns, and microstructural schematics are indispensable for deriving correct answers. The dataset consists of 137 free-response problems adapted from standard materials science textbooks, covering a broad range of topics including crystal structures, mechanical properties, diffusion, phase diagrams, phase transformations, and electronic properties of materials. To address unavoidable ambiguity in reading numerical values from images, expert-defined answer ranges are provided where appropriate. We evaluate several state-of-the-art multimodal LLMs, including ChatGPT and GPT models accessed via OpenAI APIs, and analyze their performance across problem categories and model versions. The results reveal that, although overall accuracy improves with model updates, current LLMs still struggle with genuine visual understanding and quantitative interpretation of materials science figures. In many cases, correct answers are obtained by relying on memorized domain knowledge rather than by reading the provided images. MaterialFigBench highlights persistent weaknesses in visual reasoning, numerical precision, and significant-digit handling, while also identifying problem types where performance has improved. This benchmark provides a systematic and domain-specific foundation for advancing multimodal reasoning capabilities in materials science and for guiding the development of future LLMs with stronger figure-based understanding. Benchmark (surveying) ; Ambiguity ; Interpretation (philosophy) ; Reading (process) ; Strengths and weaknesses ; Range (aeronautics) ; Schematic Machine Learning in Materials Science ; Catalysis and Oxidation Reactions ; Multimodal Machine Learning Applications
Authors: Avni Singhal* | Lauren Chua* | Pengfei Cai | Zhikai Xu | Shaofeng Huang | Donald Bistri | Philippe H Geubelle | Jeffrey S. Moore | Rafael Gomez-Bombarelli
Source: ChemRxiv (article, 2026-03-15)
Field: Chemistry — Organic Chemistry

A Multi-Scale Computational Framework Predicting Frontal Ring-Opening Metathesis Polymerization from Monomer Structure Frontal ring-opening metathesis polymerization (FROMP) enables energy- and time-efficient manufacturing by harnessing the exothermic ring-opening of strained cyclic olefins to sustain self-propagating reaction fronts. However, identifying suitable monomers is challenging, as stable front propagation depends on the complex interplay between the thermodynamic driving force and the coupled kinetics of reactions and transport. Here, we present a multi-scale screening framework to predict macroscopic front behavior from molecular structure. Quantum chemical calculations and physicochemical relations are used to approximate monomer-level kinetic and thermodynamic descriptors, which then parameterize a mechanism-based reaction– diffusion model to simulate front propagation. The approach is validated against 35 experimentally characterized monomers, successfully classifying 26 cases and capturing 96% of known FROMP-active cases. When successfully applied to a combinatorial library of 1,154 cycloaddition-derived monomers, the framework identifies 399 promising candidates across diverse structural families. Our work provides a predictive foundation for rational FROMP monomer selection and design, broadening the scope of materials accessible through frontal polymerization. Monomer ; Polymerization ; Exothermic reaction ; Work (physics) ; Metathesis ; Polymer ; Kinetics ; Set (abstract data type) ; Diffusion Photopolymerization techniques and applications ; Carbon dioxide utilization in catalysis ; Advanced Polymer Synthesis and Characterization