jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Le Lin | Xiaoyuan Sun | Haoran Jia | Xiaohui Feng | Yingjie Wang | Rentao Mu | Qiang Fu | Xinhe Bao
Source: Precision Chemistry (article, 2025-05-30)
Field: Materials Science — Materials Chemistry

Tailoring ZnO<sub><i>x</i></sub> Species Confined on ZrO<sub>2</sub> Support for Enhanced CO Hydrogenation ZnZrO <sub><i>x</i></sub> is a promising oxide component for direct syngas conversion via oxide-zeolite bifunctional catalysis, while rational design of active centers within the composite oxide remains limited. In this study, through ab initio thermodynamics, molecular dynamics, and microkinetic modeling, we find that diverse subnanometer ZnO <sub><i>x</i></sub> species, including single-site, single-chain, and single-layer configurations, can form on active ZrO<sub>2</sub> surfaces under the reaction conditions. These confined ZnO <sub><i>x</i></sub> species weaken CO adsorption but enhance heterolytic H<sub>2</sub> dissociative adsorption, favoring continuous hydrogenation of CO to methanol over direct or H-assisted CO dissociation. For single-layer ZnO <sub><i>x</i></sub> structures, a double-chain film grows on a monoclinic ZrO<sub>2</sub> (m-ZrO<sub>2</sub>) surface while a graphene-like film emerges on tetragonal ZrO<sub>2</sub> (t-ZrO<sub>2</sub>). These single-layer ZnO <sub><i>x</i></sub> species exhibit higher methanol formation activity than their single-chain or single-site counterparts, which benefit from sufficient sites for adsorption of intermediates and a suitable space for bonding of H with C in CHO. Furthermore, the double-chain ZnO <sub><i>x</i></sub> film confined on m-ZrO<sub>2</sub> exposes octahedral Zn<sub>oct</sub> sites, which are more reactive than the triangular Zn<sub>tri</sub> sites in the graphene-like ZnO <sub><i>x</i></sub> on t-ZrO<sub>2</sub>, despite both sites being nominally three-coordinate. These findings provide insights for the precise design of composite oxide/oxide catalysts through fine-tuning overlayer coverage and/or support surface properties. Materials science ; Chemical engineering ; Nanotechnology ; Engineering Catalytic Processes in Materials Science ; Catalysts for Methane Reforming ; CO2 Reduction Techniques and Catalysts
Authors: Dharmendra K. Panchariya | E. Anil Kumar | Sanjay Kumar Singh
Source: Energy Technology (article, 2025-08-04)
Field: Chemistry — Inorganic Chemistry

Lithium‐Ion‐Induced Enhanced Hydrogen Uptake over MIL‐101(Cr) Metal‐Organic Frameworks A robust and straightforward strategy is demonstrated to improve MIL‐101(Cr) hydrogen uptake performance through systematic Li + ion doping. Several spectroanalytical techniques are employed to investigate the physical, chemical, morphological, and pore textural properties of the synthesized Li‐doped MIL‐101(Cr) and to establish the incorporation of Li + ions in Li‐MIL‐101(Cr) frameworks. Notably, it is observed that the pore textural characteristics of Li‐doped MIL‐101(Cr) can be fine tuned by varying Li + ions loading. The hydrogen uptake capacity of 2.74 wt% at 77 K and 1 bar is achieved with Li‐doped MIL‐101(Cr), which is almost double as compared to the pristine MIL‐101(Cr). The experimental findings demonstrate the significance of Li + ions doping content on the hydrogen uptake performance of Li‐doped MIL‐101(Cr). The observed remarkable improvement in the H 2 uptake capacity of Li‐doped MIL‐101(Cr) can be attributed to the enhanced interaction between the doped Li + ions in the frameworks and H 2 gas. Furthermore, hydrogen adsorption isotherms data of these frameworks are best fitted with three‐parameter nonlinear adsorption equilibrium isotherm equations ( R 2 ≥ 0.999), indicating the nonuniform multilayer adsorption behavior due to the heterogeneous surface of Li‐doped MIL‐101(Cr). Metal-organic framework ; Lithium (medication) ; Hydrogen ; Materials science ; Inorganic chemistry ; Metal ; Ion ; Chemical engineering ; Nanotechnology ; Chemistry ; Metallurgy ; Organic chemistry ; Adsorption ; Engineering ; Medicine Metal-Organic Frameworks: Synthesis and Applications ; MXene and MAX Phase Materials ; Covalent Organic Framework Applications
Authors: Ismi Simpang Anggia | Dini Hayati | Maulida Mazaya | Jongin Hong
Source: Dyes and Pigments (article, 2025-06-25)
Field: Materials Science — Materials Chemistry

Modulation of photochromic dynamics in donor-π-acceptor azobenzene derivatives: Impact of diphenylamine donor and π-bridge engineering Diphenylamine ; Photochromism ; Azobenzene ; Photochemistry ; Acceptor ; Bridge (graph theory) ; Chemistry ; Polymer chemistry ; Materials science ; Organic chemistry ; Molecule ; Physics Photochromic and Fluorescence Chemistry ; Photoreceptor and optogenetics research ; Porphyrin and Phthalocyanine Chemistry
Authors: Stéphane Patry | Alban Asseray | Mickaël Berne | Valéry Loriot | Luc Loriot | Jean‐Pierre Habas
Source: Polymers (article, 2025-10-24)
Field: Materials Science — Polymers and Plastics

Structure–Property Relationships in Epoxy–Anhydride Systems: A Comprehensive Comparative Study of Cycloaliphatic, Novolac, and Aromatic Prepolymers This study provides a comprehensive quantitative comparison of three structurally distinct epoxy prepolymers-cycloaliphatic, novolac, and bis-aromatic (BADGE)-cured with a single hardener, methyl nadic anhydride (MNA), and catalyzed by 1-methylimidazole under strictly identical stoichiometric and thermal conditions. Each formulation was optimized in terms of epoxy/anhydride ratio and catalyst concentration to ensure meaningful cross-comparison under representative cure conditions. A multi-technique approach combining differential scanning calorimetry (DSC), dynamic rheometry, and thermogravimetric analysis (TGA) was employed to jointly assess cure kinetics, network build-up, and long-term thermal stability. DSC analyses provided reaction enthalpies and glass transition temperatures (<i>Tg</i>) ranging from 145 °C (BADGE-MNA) to 253 °C (cycloaliphatic ECy-MNA) after stabilization of the curing reaction under the chosen thermal protocol, enabling experimental fine-tuning of stoichiometry beyond the theoretical 1:1 ratio. Isothermal rheology revealed gel times of approximately 14 s for novolac, 16 s for BADGE, and 20 s for the cycloaliphatic system at 200 °C, defining a clear hierarchy of reactivity (Novolac > BADGE > ECy). Post-cure thermomechanical performance and thermal aging resistance (100 h at 250 °C) were assessed via rheometry and TGA under both dynamic and isothermal conditions. They demonstrated that the novolac-based resin retained approximately 93.7% of its initial mass, confirming its outstanding thermo-oxidative stability. The three systems exhibited distinct trade-offs between reactivity and thermal resistance: the novolac resin showed superior thermal endurance but, owing to its highly aromatic and rigid structure, limited flowability, while the cycloaliphatic resin exhibited greater molecular mobility and longer pot life but reduced stability. Overall, this work provides a comprehensive and quantitatively consistent benchmark, consolidating stoichiometric control, DSC and rheological reactivity, <i>Tg</i> evolution, thermomechanical stability, and degradation behavior within a single unified experimental framework. The results offer reliable reference data for modeling, formulation, and possible use of epoxy-anhydride thermosets at temperatures above 200 °C. Thermogravimetric analysis ; Curing (chemistry) ; Differential scanning calorimetry ; Isothermal process ; Epoxy ; Glass transition ; Stoichiometry ; Reactivity (psychology) Synthesis and properties of polymers ; Epoxy Resin Curing Processes ; Polymer Nanocomposites and Properties
Authors: You Wei Wang | Zihao Yang | Kosaku Kato | Verdad C. Agulto | Thanh Nhat Khoa Phan | Kotaro Makino | Junji Tominaga | Goro Isoyama | Makoto Nakajima
Source: Applied Physics A (article, 2025-06-17)
Field: Materials Science — Materials Chemistry

Terahertz pulses generate two types of laser-induced periodic surface structures on phase change material Ge2Sb2Te5 Terahertz radiation ; Laser ; Materials science ; Phase change ; Optoelectronics ; Optics ; Surface (topology) ; Physics ; Engineering physics ; Geometry ; Mathematics Phase-change materials and chalcogenides ; Thermography and Photoacoustic Techniques ; Laser Material Processing Techniques
Authors: Fatema Alali
Source: Plasmonics (article, 2025-06-23)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Geometric Representation of Tori-Based Nanoframes for Robust Resonance in NIR-II: A Numerical Study Au nanoframes can be useful for delivering drugs and treating cancer using heat. Their unique properties allow them to absorb light in the near-infrared (NIR) range, which is good for medical applications. Photothermal therapy using Au nanoframes is popular because it is affordable, non-toxic, and does not harm healthy cells. The properties of these nanoframes can be adjusted by changing their thickness to achieve the desired NIR absorption. However, when creating these frames, or if too many are present during resonance, the small corners of cubic nanoframes may bend. This bending can lead to unwanted changes in size and structure, shifting the light absorption away from the target NIR range. Research shows that spherical nanoframes are more sensitive to changes in structure than cubic ones. Thus, a cubic nanoframe designed for a specific light absorption may experience undesired shifts because of curved edges and structural changes. To address these issues, we suggest using toroidal gold nanoframes with curved edges. Their design emphasizes the thickness parameter and is based on the porosity related to the particle structure. We simulate their light absorption using COMSOL Multiphysics to optimize their thickness for achieving light absorption in the NIR-II range (1000–1400 nm). Unlike cubic and spherical frames that require adjustments in both thickness and porosity, toroidal frames can be fine-tuned simply by altering their thickness. This reduces the risk of undesirable shifts in light absorption due to changes in porosity. Additionally, the curved design of toroidal nanoframes makes them less likely to deform at sharp edges, a common problem with cubic frames. We present three designs of toroidal Au nanoframes: double perpendicular tori (DPT), triple crossed tori (TCT), and triple perpendicular tori (TPT). Our results show that adjusting these shapes’ thickness primarily determines their light absorption in the NIR-II range. We also found that the light absorption depends less on the polarization of the excited light compared to standard torus-shaped nanoparticles. Based on our findings, we believe that toroidal nanoframes have strong light absorption characteristics, making them excellent candidates for use in medical applications. Torus ; Representation (politics) ; Materials science ; Resonance (particle physics) ; Physics ; Geometry ; Mathematics ; Atomic physics Gold and Silver Nanoparticles Synthesis and Applications ; Electron Spin Resonance Studies ; stochastic dynamics and bifurcation
Authors: Hanbo Li | Xinshuang Gao | Mengyuan Gong | Zhijian Hu | Yinglu Ji | Yanjun Guo | Jia‐Jia Zheng | Xiaochun Wu
Source: Nano Research (article, 2025-09-03)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Synthesis of chiral plasmonic nanorods via regulating seed-chiral ligand interactions and their application in Ag <sup>+</sup>-enhanced photochemical oxidation of 4-aminothiophenol Chiral seeded growth, an extension of seed-mediated growth incorporating chiral ligands, has emerged as a robust method for synthesizing chiral plasmonic nanoparticles. This study introduces a pre-adsorption step, i.e. incubating achiral seeds with chiral ligand prior to chiral growth, to better regulate seed-chiral ligand interactions. Using achiral gold nanorods (AuNRs) as seeds and cysteine (Cys) as the chiral ligand, we explore how this incubation step controls the chiral growth of alloy shells. Our results indicate a small amount of Cys on the rod surface plays a critical role in initiating chiral growth, which can be fine-tuned by adjusting incubation parameters. Leveraging the large surface area and strong local field enhancement of the resulting chiral plasmonic nanorods, we investigated Ag<sup>+</sup>-enhanced formation of 4,4’-dimercaptoazobenzene (DMAB) via plasmon-mediated oxidative coupling of 4-aminothiophenol (4-ATP). Rather than activating adsorbed oxygen species, we propose that silver ions complex with the amino groups of adsorbed 4-ATP molecules, bringing two 4-ATP molecules into a favorable reaction configuration and thereby promoting the coupling reaction. This work not only reveals a new mechanism for Ag<sup>+</sup>-enhanced oxidative dimerization of 4-ATP but also highlights the crucial role of reactant configuration in on-surface reactions. Nanorod ; Plasmon ; Ligand (biochemistry) ; Materials science ; Photochemistry ; Nanotechnology ; Chemistry ; Optoelectronics ; Receptor Gold and Silver Nanoparticles Synthesis and Applications ; Copper-based nanomaterials and applications
Authors: Xinglei Cui | Runhua Li | Zhong‐Lian Li | Zhenbo Xu | Jialiang Huang | Zhi Fang
Source: Surfaces and Interfaces (article, 2025-02-16)
Field: Materials Science — Surfaces, Coatings and Films

Fabrication of superhydrophobic insulation surfaces on PMMA by nanosecond-pulsed DBD in filamentary-homogeneous mixed mode Materials science ; Homogeneous ; Fabrication ; Nanosecond ; Composite material ; Mode (computer interface) ; Optics ; Laser ; Thermodynamics Surface Modification and Superhydrophobicity ; Plasma Diagnostics and Applications ; Electrohydrodynamics and Fluid Dynamics
Authors: Thomas Dippong | Oana Cadar | Ioan Petean
Source: Results in Physics (article, 2025-06-27)
Field: Materials Science — Materials Chemistry

Tuning morpho-structural and magnetic characteristics of (Co0.5Zn0.5Bi0.2Fe1.8O4)x(SiO2)100-x nanocomposites via composition and calcination temperature • The particle size increased from 30 nm to 100 nm. • Single Co 0.5 Zn 0.5 Bi 0.2 Fe 1.8 O 4 phase were obtained at all temperature. • The NCs calcined at 1200 °C displayed superparamagnetic-like behavior. • The magnetic parameters increased with the ferrite content. The influence of various proportions of Co 0.5 Zn 0.5 Bi 0.2 Fe 1.8 O 4 (x = 25–100 %) dispersed in a SiO 2 matrix, as well as the effect of calcination temperature on the morpho-structural and magnetic characteristics of (Co 0.5 Zn 0.5 Bi 0.2 Fe 1.8 O 4 ) x (SiO 2 ) 100-x nanocomposites (NCs) explored using X-ray diffraction (XRD), atomic force microscopy (AFM) and vibrating sample magnetometry (VSM). At all calcination temperatures, the NC with x = 100 % showed the well crystallized phase of ferrite, while the NCs with x = 25–75 % displayed well crystallized ferrite attended by cristobalite and quartz. The particle size increased progressively from about 30 nm at low calcination temperatures (300, 600 and 900 °C) to about 100 nm at 1200 °C, along with the ferrite content in the composition. The correlation between ferrite crystallite and nanoparticle size indicated that the SiO 2 outer glaze is rather a constant layer of about 2–4 nm. The remanent magnetization, saturation magnetization, coercivity and anisotropy constant increased with the ferrite content dispersed in the SiO 2 matrix. In this regard, dispersing mixed Co-Zn-Bi ferrite nanoparticles into the SiO 2 matrix minimized the particle agglomeration, and allowed a fine tuning of particle size and magnetic characteristics. The magnetic behavior tailored by particle size, ferrite content and calcination temperature allow mixed ferrites to meet the requirements of specific applications in multifunctional material fields such as magnetic coatings or thin films Calcination ; Morpho ; Materials science ; Nanocomposite ; Composition (language) ; Morphology (biology) ; Chemical engineering ; Composite material ; Nanotechnology ; Chemistry ; Art ; Engineering ; Organic chemistry Magnetic Properties and Synthesis of Ferrites ; Magneto-Optical Properties and Applications ; Multiferroics and related materials
Authors: Md Zafar Iqbal | Thomas F. Burks | Pappu Yadav | Satya Aakash Chowdary Obellaneni | Inayat Rasool | Quentin Frederick | Jianwei Qin | Moon J. Kim
Source: Journal of Biosystems Engineering (article, 2025-10-01)
Field: Chemistry — Analytical Chemistry

A Robust Framework Combining Hyperspectral Imaging and Machine Learning for Assessing Sudden Death Syndrome (SDS) Severity in Soybean Foliage Hyperspectral imaging ; Pixel ; Reflectivity ; Pattern recognition (psychology) ; Cluster analysis ; Asymptomatic ; Normalized Difference Vegetation Index Spectroscopy and Chemometric Analyses ; Remote Sensing in Agriculture ; Smart Agriculture and AI
Authors: Penghao Zhu | Jinhai Yang | Thanh Hai Nguyen | Van An Dinh | Xichan He | Duy Thanh Tran | Nam Hoon Kim | Joong Hee Lee
Source: Advanced Functional Materials (article, 2025-09-15)
Field: Materials Science — Materials Chemistry

Charge‐Deficient PtCu Clusters‐Stabilized Vacancy‐Engineered Mo <sub>4/3</sub> B <sub>2</sub> T <sub>z</sub> MBene Flake Synergistically Boosts Efficient Water Electrolysis Abstract In this work, a robust method is presented for synthesizing homogeneously distributed, ultrafine PtCu atomic clusters supported on Cu‐modified, vacancy‐engineered Mo 4/3 B 2 T z MBene nanosheets (PtCu AC @Cu‐Mo 4/3 B 2 T z ). The material serves as highly efficient pH‐universal hydrogen evolution reaction (HER) electrocatalyst, which demonstrates impressively low overpotentials of 4 and 15 mV to achieve 10 mA cm −2 in 0.5 M H 2 SO 4 and 1.0 M KOH, respectively, as well as sustained operational stability. Through comprehensive analysis of in situ Raman spectroscopy and density functional theory, it is realizes that Cu incorporation optimizes the electronic configuration of Pt sites and significantly enhances proton transfer and interfacial water activation. In addition, the active metal‐MBene interactions also leads to modulation in the d‐band center of Pt d‐orbitals, fine‐tuning the adsorption energy of H * and reducing the energy barrier for water dissociation, thus promoting H 2 evolution. The practical tests demonstrate high‐performance anion exchange membrane single‐cell stack based on PtCu AC @Cu‐Mo 4/3 B 2 T z(−) ||RuO 2(+) configuration, reaching current densities of 0.5/1.0 A cm −2 at 1.75/1.86 V and stable performance for over 600 h at 0.5 A cm −2 in 1.0 M KOH at 60 °C. This research underscores the importance of active metal‐supported MBene in enhancing catalytic functions and demonstrates the key role of next‐generation MBene‐based hybrid materials as durable support for electrocatalysts. Catalysis ; Raman spectroscopy ; Adsorption ; Hydrogen ; Electrolysis ; Hydrogen production ; Stack (abstract data type) ; Current density ; Proton exchange membrane fuel cell MXene and MAX Phase Materials ; Electrocatalysts for Energy Conversion ; Ammonia Synthesis and Nitrogen Reduction
Authors: Francesca Antonella Sepúlveda | Felipe Olate‐Moya | Juan Pablo Acevedo | Juan P. Fernandéz‐Blázquez | Gabriela Zavala | Humberto Palza
Source: Applied Materials Today (article, 2025-08-18)
Field: Materials Science — Biomaterials

Photothermally responsive double-network hydrogels with MoS2 nanosheets: A high-toughness self-healing biomaterial Self-healing ; Biomaterial ; Self-healing hydrogels ; Toughness ; Materials science ; Composite material ; Nanotechnology ; Polymer chemistry ; Medicine Supramolecular Self-Assembly in Materials ; Hydrogels: synthesis, properties, applications ; Advanced Sensor and Energy Harvesting Materials
Authors: Lu Liu | Tengfei Yang | Hanhan Chen | Wenxiu Zhang | Xiaobin Wang
Source: Chemical Engineering Journal (article, 2025-11-29)
Field: Chemistry — Inorganic Chemistry

A green synthesis approach for solvent-free vapor-phase self-conversion of bimetallic ZIF membrane and application in hydrogen separation Bimetallic strip ; Membrane ; Zeolitic imidazolate framework ; Thermal stability ; Selectivity ; Gas separation ; Nucleation ; Hydrogen purifier Metal-Organic Frameworks: Synthesis and Applications ; Membrane Separation and Gas Transport ; Carbon Dioxide Capture Technologies
Authors: Fang‐Wen Lv | Xueting Wang | Cheng Chen | Jun Zheng | Xiu‐Ying Zheng
Source: Crystal Growth & Design (article, 2025-05-15)
Field: Materials Science — Materials Chemistry

Insights into the Structure–Chiroptical Property in Families of Chiral Binuclear Lanthanide Clusters with Circularly Polarized Luminescence The luminescence quantum yield (Φlum) and dissymmetry factor (glum) are two critical parameters for evaluating the performance of circularly polarized luminescence (CPL) materials. In this work, three pairs of chiral lanthanide clusters R-/S-Eu2-pH, R-/S-Eu2-BH, and R-/S-Eu2-B exhibiting CPL properties were synthesized using R-/S-HL (R-HL = R-(−)-2-phenylpropionic acid, S-HL = S-(+)-2-phenylpropionic acid) as the chiral ligand. Intermolecular interactions within these compounds were fine-tuned by varying the types and coordination numbers of auxiliary ligands (phen = 1,10-phenanthroline, Hfac = hexafluoroacetylacetone, and Bphen = bathophenanthroline). As a result, the three pairs of compounds exhibited slightly different Φlum values ((93.7 ± 0.8)% for R-/S-Eu2-pH, (83.8 ± 0.8)% for R-/S-Eu2-BH, and (87.5 ± 0.7)% for R-/S-Eu2-B). These variations are attributed to the difference in intermolecular interactions with both π–π and H−π stacking observed in R-/S-Eu2-pH, weak π–π stacking in R-/S-Eu2-BH, and moderate H−π stacking in R-/S-Eu2-B. Additionally, glum can be effectively controlled by modulating the chiral environment and the symmetry of the geometric coordination configuration of the Ln3+ ions. Among the three pairs of compounds, R-/S-Eu2-B displayed the largest glum values (−0.025/0.022), owing to the presence of more chiral ligands coordinated and a lower symmetry in the Eu3+ coordination environment, compared to R-/S-Eu2-pH (−0.0042/0.0043) and R-/S-Eu2-BH (−0.0058/0.0042). Consequently, R-/S-Eu2-B achieves improvement of glum while maintaining a high Φlum value. Additionally, R-/S-Eu2-B showed excellent detection capability of DCN in pesticide optical recognition, with a detection limit as low as 0.37 μM. This study not only elucidates the regulatory effects of intermolecular interactions and chiral environments on the CPL performance of chiral lanthanide clusters but also provides new insights into their potential application in environmental detection. Lanthanide ; Luminescence ; Circular polarization ; Crystallography ; Materials science ; Chemistry ; Stereochemistry ; Optoelectronics ; Physics ; Optics ; Organic chemistry Lanthanide and Transition Metal Complexes ; Magnetism in coordination complexes ; Nanocluster Synthesis and Applications