jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Xiaofeng Gong | Jing Dang | Junxiong Xiao | Xihui Wang | Tianming Jia | Li Yao | Jingliang Yang | Xiaosi Qi | Yunpeng Qu | Wei Zhong
Source: Nano Research (article, 2025-05-20)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Constructing core@shell SiO <sub>2</sub>@C-Au multicomponent nanocomposites to enhance conduction and polarization loss capabilities for microwave absorption and antimicrobial Conduction and/or polarization loss play a key role in improving electromagnetic wave (EMW) absorption. In this work, a combined polymerization and high-heat treatment process was utilized to efficiently fabricate core@shell structure SiO<sub>2</sub>@C adopting SiO<sub>2</sub> nanospheres as a hard template. The acquired SiO<sub>2</sub>@C nanocomposites displayed unsatisfied EMW absorption performances with minimum reflection loss value of -34.92 dB at 6.35 mm, and effective absorption bandwidth value of 3.20 GHz at 4.83 mm, respectively. In order to further comprehensively boost its MAPs, a facile self-assembly strategy was adopted to load Au nanoparticles on the outer surface of SiO<sub>2</sub>@C nanospheres, constructing core@shell SiO<sub>2</sub>@C-Au multicomponent nanocomposites (MCNCs). By regulating the volume of Au nanoparticles, different Au contents of SiO<sub>2</sub>@C-Au MCNCs could be selectively produced in high efficiencies. The obtained outcomes demonstrated that the SiO<sub>2</sub>@C-Au MCNCs presented improved properties including EMW attenuation, impedance matching, conduction loss and polarization loss with increasing the content of Au nanoparticles. Thanks to the introduction of conductive Au nanoparticles and excellent interfacial effects, the SiO<sub>2</sub>@C-Au MCNCs presented the greatly improved antimicrobial and EMW absorption performances including strong absorption, wide bandwidth and small thicknesses. Consequently, this finding offered a novel strategy to construct core@shell SiO<sub>2</sub>@C-Au MCNCs, which simultaneously boosted conduction and polarization loss capabilities for EMW absorption. Nanocomposite ; Materials science ; Microwave ; Polarization (electrochemistry) ; Absorption (acoustics) ; Thermal conduction ; Nanotechnology ; Chemical engineering ; Composite material ; Chemistry ; Physical chemistry ; Telecommunications Electromagnetic wave absorption materials ; Quantum Dots Synthesis And Properties
Authors: Jia-Hao Li | Kusma Kumari Cheepurupalli | Niall J. English | Sateesh Bandaru | Xuefeng Zhang
Source: Journal of Applied Physics (article, 2025-09-22)
Field: Materials Science — Materials Chemistry

Unraveling cation distribution and defect roles in substituted ferrite performance: An atomistic DFT study Nanoscale spinel-structured ferrites substituted with multivalent cations have garnered significant attention due to their tunable functional properties, essential for high-frequency electronics, energy conversion, and electromagnetic shielding applications. In this study, we investigate MnZn-ferrites with nominal composition Mn0.5Zn0.5Fe2O4, and oxygen-vacancy (Ov) systems Mn0.5Zn0.5Fe2O4−x substituted with tetravalent (Si4+), trivalent (Co3+), and divalent (Ca2+, Mg2+, and Sn2+) ions. Through a comprehensive first-principles approach, we systematically examine how cation substitution at tetrahedral and octahedral sites influences structural stability, electronic structure, magnetic anisotropy, and transport properties. Density Functional Theory (DFT), coupled with the Boltzmann transport theory, was employed to evaluate the thermoelectric transport behavior of pristine and doped MnZn-ferrites. Formation-energy calculations indicate that substitutions with Ca2+, Si4+, and Mg2+ enhance the thermodynamic stability of the lattice, while Co3+ and Sn2+ induce a slight destabilization. Electronic-structure analysis confirms that all substituted variants retain finite bandgaps, preserving their semiconducting nature. Magnetic anisotropy energy (MAE) analyses reveal that site-specific substitution leads to a narrower MAE distribution in octahedral tetrahedral systems, signifying uniform magnetic behavior and reduced coercivity–desirable traits for soft magnetic materials. In contrast, oxygen-vacancy (Ov) systems exhibit broader MAE distributions, indicative of increased magnetic disorder and potential for higher eddy-current losses under high-frequency operation. At 300 K, thermoelectric analysis shows that doping at both sites decreases electrical conductivity (σ) while enhancing the Seebeck coefficient (S). This observed inverse σ–S relationship is attributed to enhanced carrier scattering and modifications in the electronic density of states near the Fermi level due to defect and dopant interactions. Overall, these results elucidate the critical role of multivalent cation substitution, crystallographic site occupancy, and defect engineering in tailoring the multifunctional performance of MnZn-ferrites for advanced magnetic, electronic, and energy-related applications. Density functional theory ; Seebeck coefficient ; Thermoelectric effect ; Dopant ; Doping ; Electrical resistivity and conductivity ; Fermi level ; Fermi energy ; Ferrite (magnet) Magnetic Properties and Synthesis of Ferrites ; Iron oxide chemistry and applications ; Non-Destructive Testing Techniques
Authors: Sophia Beilharz | Juan Manuel Urueña | Zachary Nett | Morgan W. Bates | L. J. Hughes | Konpal Raheja | Metin Karayilan
Source: MRS Communications (article, 2025-08-26)
Field: Chemistry — Organic Chemistry

Automated RAFT polymerization using batch, increment, and continuous addition modes to enhance properties of fluorescent polymers Abstract We report an automated RAFT copolymerization strategy using a Chemspeed robotic platform capable of executing batch, incremental, and continuous monomer addition workflows under inert conditions. Copolymerizations of oligo(ethylene glycol) acrylate with fluorescein o -acrylate were performed in different solvents with reaction kinetics monitored via time-resolved 1 H NMR spectroscopy. Continuous addition reactions conducted at rates from 0.3 to 1.0 mL/hr enabled compositional tuning and control over monomer sequence. This automated workflow has a potential to provide a high-throughput platform for polymer design, kinetic profiling, and material property optimization with minimal manual intervention. Graphical abstract SYNOPSIS TOC. An automated Chemspeed workflow enables time-resolved RAFT polymerizations with batch, incremental, and continuous comonomer feeding under inert conditions. Solvent effects on monomer solubility and kinetic reproducibility were systematically evaluated, enabling tunable, scalable synthesis of functional copolymer Materials science ; Raft ; Polymerization ; Polymer ; Fluorescence ; Reversible addition−fragmentation chain-transfer polymerization ; Chemical engineering ; Radical polymerization ; Composite material ; Optics Advanced Polymer Synthesis and Characterization ; Innovative Microfluidic and Catalytic Techniques Innovation ; Photopolymerization techniques and applications
Authors: Pramod Kumar | Shweta Dua | M. Srıdevı | Karsimran Singh | Rajiv K. Singh | Manoj Kumar Khanna | Ravinder Kaur | Geeta Bhatt
Source: Scientific Reports (article, 2025-11-19)
Field: Materials Science — Materials Chemistry

Impact of sodium doping on the structural properties of CQDs Nitrogen- and sodium-doped carbon quantum dots (CQDs) were synthesized from citric acid monohydrate and urea, using varying concentrations of Ethylenediaminetetraacetic acid disodium salt dehydrate (EDTA) in a bottom-up approach with microwave irradiation. First, a comparative study of synthesis duration and EDTA concentration was conducted. Upon optimization, our results showed that E1-CQD@300sec exhibited the highest absorbance among all EDTA-CQD samples, with absorbance values following this trend: EDTA-CQD@300sec > EDTA-CQD@225sec > EDTA-CQD@165sec for most EDTA concentrations. Additionally, photoluminescence (PL) was found to follow the order: E2-CQD@165sec > E1-CQD@225sec ≈ E1-CQD@300sec. E1-CQD@300sec had a spherical morphology with an approximate size of 13 nm, as observed in high-resolution transmission electron microscopy (HR-TEM). This E1-CQD@300sec sample has a bandgap of 1.95 eV, with a highest occupied molecular orbital (HOMO) of -5.15 eV and a lowest unoccupied molecular orbital (LUMO) of -3.2 eV. X-ray diffraction (XRD) revealed a broad peak at ~ 26.45°, indicating an amorphous structure, which was confirmed by Raman spectroscopy, showing an I<sub>D</sub>/I<sub>G</sub> ratio of 1.11. FT-IR analysis indicated the presence of nitrogen-based functional groups, such as C-N and N-H, on the surface. With increase in EDTA concentration, the bandgap of EDTA-CQD@300sec increased, reaching a maximum of 2.29 eV for E5-CQD@300sec, with a HOMO of -5.55 eV and a LUMO of -3.26 eV, and other functional groups, such as C ≡ C and C ≡ N, were also detected in the FT-IR spectra. In addition, agglomeration was further increased in the presence of EDTA, possibly due to uncontrolled nucleation, EDTA-CQD complex formation, high EDTA concentration, and insufficient surface coverage by EDTA, as observed through dynamic light scattering (DLS). The thermal stability of ETDA-CQD@300sec also found to decreased from ~ 208°C to 40 °C. Further modifications and optimization is necessary for potential use of synthesized CQDs in the opto-electronic applications. Absorbance ; Ethylenediaminetetraacetic acid ; Band gap ; Raman spectroscopy ; HOMO/LUMO ; Photoluminescence ; Transmission electron microscopy ; Amorphous solid Carbon and Quantum Dots Applications ; Quantum Dots Synthesis And Properties ; Electrochemical sensors and biosensors
Authors: David Ruiz‐Almoguera | Santiago Martı́n | Iván Sorribes | J.A. Mata
Source: ACS Applied Nano Materials (article, 2025-05-30)
Field: Materials Science — Materials Chemistry

Recycling Properties of Iridium Nanoparticles Anchored on Graphene as Catalysts in Alcohol Oxidation In this paper, we describe the synthesis, characterization, and recycling properties of iridium nanoparticles (IrNPs) anchored on graphene (<b>IrNPs@GNPs</b>) as a catalyst for alcohol oxidation. The formation of this hybrid material (comprising metal nanoparticles on graphene) is achieved in a single step under mild conditions. Graphene serves not only as a support for metal nanoparticles but also plays a critical role in controlling nanoparticle growth and nucleation while enhancing stability by preventing sintering. The IrNPs exhibit a spherical morphology with a small average size distribution (2.1 nm). The <b>IrNPs@GNPs</b> is an efficient catalytic material in the conversion of alcohols to the corresponding carbonyls in a sustainable manner, as supported by quantitative sustainability metrics. Oxidation reactions proceed at room temperature, using water as the solvent and atmospheric oxygen as the terminal oxidant. We detail the catalytic activity, substrate scope, and reuse/recycling of this hybrid material. Furthermore, we identify the primary deactivation pathway of the catalyst and present a regeneration protocol that restores its initial activity. The reuse and recyclability of iridium nanoparticles on graphene represent a significant advancement in the sustainable application of iridium-based catalysts. Iridium ; Catalysis ; Alcohol oxidation ; Alcohol ; Graphene ; Nanoparticle ; Materials science ; Chemical engineering ; Nanotechnology ; Chemistry ; Organic chemistry ; Engineering Catalytic Processes in Materials Science ; Nanomaterials for catalytic reactions ; Electrocatalysts for Energy Conversion
Authors: Nina Danchova | Dimitar Shandurkov | Roumen Tsekov | Luben Mihaylov | Тony Spassov | Stoyan Gutzov
Source: Gels (article, 2025-06-13)
Field: Chemistry — Inorganic Chemistry

Porous Silica Gels Doped with Gold Nanoparticles: Preparation, Microstructure, Optical and Textural Properties Porous silica gel powders, doped with gold nanoparticles (AuNPs), were obtained by heating silica gels containing 1-dodecanethiol and tetrachloroauric acid at temperatures of 450 °C, 700 °C and 900 °C, and characterized using X-ray diffraction, TEM/EDS studies, UV/Vis reflectance spectroscopy and DTA/TG investigations. The color and microstructure of the obtained samples with a composition SiO<sub>2</sub>:AuNPs (about 0.03% Au) depend on the heating temperature. The UV/Vis reflection spectra of the samples are explained using Mie's theory. The thermal stability of the obtained samples, as well as the processes occurring in the sol-gel matrix upon heating, were monitored by DTA/TG. The textural properties of the obtained materials were described based on adsorption-desorption isotherms. The obtained nanocomposites are promising pigments for ceramic glazes, similar to the Purple of Cassius. The textural properties of certain samples, <b>S<sub>BET</sub></b> = 200-350 m<sup>2</sup>/g, a mean pore diameter (<b>D<sub>AV</sub></b>) of approximately 10 nm and a specific pore volume (<b>V<sub>t</sub></b>) between 0.5 and 0.8 cm<sup>3</sup>/g, make them promising candidates for catalytic applications, comparable to aerogel-like materials. Materials science ; Microstructure ; Porosity ; Doping ; Nanoparticle ; Colloidal gold ; Chemical engineering ; Nanotechnology ; Porous medium ; Composite material ; Optoelectronics Pigment Synthesis and Properties ; Catalytic Processes in Materials Science ; Laser-Ablation Synthesis of Nanoparticles
Authors: Akhil S. Nair | Lucas Foppa | Matthias Scheffler
Source: Scientific Data (article, 2025-08-29)
Field: Materials Science — Materials Chemistry

Materials Database from All-electron Hybrid Functional DFT Calculations Materials databases built from calculations based on density functional approximations play an important role in the discovery of materials with improved properties. Most databases thus constructed rely on the generalized gradient approximation (GGA) for electron exchange and correlation. This limits the reliability of these databases, as well as that of the artificial intelligence (AI) models trained on them, in particular for materials and properties which are not accurately described by GGA. Here, we describe a database of 7,024 inorganic materials presenting diverse structures and compositions. Crucially, the database was generated using hybrid functional calculations,efficiently implemented in the all-electron code FHI-aims. The database is used to evaluate the thermodynamic and electrochemical stability of oxides relevant to catalysis and energy related applications. We illustrate how the database can be used to train AI models for material properties using the sure-independence screening and sparsifying operator (SISSO) approach. Density functional theory ; Database ; Computer science ; Information retrieval ; Chemistry ; Computational chemistry Machine Learning in Materials Science ; X-ray Diffraction in Crystallography ; Inorganic Chemistry and Materials
Authors: Anders Johansson | Evan Weinberg | Christian Robert Trott | Megan McCarthy | Stan Moore
Source:  (preprint, 2025-11-07)
Field: Materials Science — Materials Chemistry

LAMMPS-KOKKOS: Performance Portable Molecular Dynamics Across Exascale Architectures Since its inception in 1995, LAMMPS has grown to be a world-class molecular dynamics code, with thousands of users, over one million lines of code, and multi-scale simulation capabilities. We discuss how LAMMPS has adapted to the modern heterogeneous computing landscape by integrating the Kokkos performance portability library into the existing C++ code. We investigate performance portability of simple pairwise, many-body reactive, and machine-learned force-field interatomic potentials. We present results on GPUs across different vendors and generations, and analyze performance trends, probing FLOPS throughput, memory bandwidths, cache capabilities, and thread-atomic operation performance. Finally, we demonstrate strong scaling on three exascale machines – OLCF Frontier, ALCF Aurora, and NNSA El Capitan – as well as on the CSCS Alps supercomputer, for the three potentials. Software portability ; Molecular dynamics ; Scaling ; Simple (philosophy) ; Cache ; FLOPS Machine Learning in Materials Science ; Physics of Superconductivity and Magnetism ; Fuel Cells and Related Materials
Authors: Franz Schmidt | Thomas Götsch | Sharif Najafishirtari | Malte Behrens | Christoph Pratsch | Stéphane Kenmoe | Dick Hartmann Douma | Frank Girgsdies | Jasmin Allan | Axel Knop‐Gericke | Thomas Lunkenbein
Source: ACS Applied Materials & Interfaces (article, 2025-01-31)
Field: Materials Science — Materials Chemistry

Subnanometer Tracking of the Oxidation State on Co<sub>3</sub>O<sub>4</sub> Nanoparticles by Identical Location Imaging and Spectroscopy Understanding a catalytic reaction requires tools that elucidate the structure of the catalyst surface and subsurface, ideally at atomic resolution and under reaction conditions. Operando electron microscopy meets this requirement in some cases, but fails in others where the required reaction conditions cannot be reached or lead to an unwanted influence of the electron beam on the reactant and catalyst. We introduce ILIAS (identical location imaging and spectroscopy) in combination with a quasi in situ approach to disentangle the effect of heat and gas on the surface of nanoparticles from the effect of the electron beam. With this approach we allow high temperatures and pressures in any gaseous environment on the one hand, and atomic resolution imaging and spectroscopy on the other. As a proof of concept, we resolve the structural evolution of a Co<sub>3</sub>O<sub>4</sub> spinel catalyst using ILIAS and track the oxidation state across the surface before and after heating in a reductive or oxidative environment. We then titrate the surface of the catalyst using CO as a probe molecule to remove highly active oxygen species formed during the thermal treatment, providing unprecedented insight into the interplay between pretreatment and surface reactivity of Co<sub>3</sub>O<sub>4</sub> nanoparticles. Catalysis ; Nanoparticle ; Materials science ; Spectroscopy ; Reactivity (psychology) ; Oxidation state ; High-resolution transmission electron microscopy ; Nanotechnology ; Redox ; Heterogeneous catalysis ; Chemical engineering ; Chemical physics ; Transmission electron microscopy ; Chemistry ; Organic chemistry ; Physics Electronic and Structural Properties of Oxides ; Machine Learning in Materials Science ; Catalytic Processes in Materials Science
Authors: Ngan Pham Tran Trieu | Vo Thi Thuy Linh | Nguyen Ngoc Tri | Van Nam Huynh | Nguyen Tien Hoang | Qui Thanh Hoai Ta | Soonmin Seo
Source: Nanoscale Advances (article, 2025-12-19)
Field: Materials Science — Materials Chemistry

Recent advances in Ti <sub>3</sub> C <sub>2</sub> T <sub> <i>x</i> </sub> -based electrolytes for battery applications Since their discovery, two-dimensional Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> nanosheets have attracted significant interest for applications in energy storage, including batteries. Among the various strategies developed to enhance their properties, material combination and hybridization have emerged as particularly promising approaches. While much of the current research has centered on the use of Ti<sub>3</sub>C<sub>2</sub>T <sub><i>x</i></sub> MXenes in anode or cathode electrode technologies, there is growing interest in exploring single- and multilayer MXenes for electrolyte applications. This expanding scope forms the basis and motivation for the present study. MXenes ; Anode ; Battery (electricity) ; Electrolyte ; Cathode ; Scope (computer science) MXene and MAX Phase Materials ; Advanced Battery Materials and Technologies ; Inorganic Chemistry and Materials
Authors: Zahid Ullah | Rajwali Khan | Muhammad Amir Khan | Sattam Al Otaibi | Khaled Althubeiti | Mukhlisa Soliyeva | Muhammad Siyar | Noureddine Elboughdiri | Asad Ali | Shahid Iqbal
Source: RSC Advances (article, 2025-01-01)
Field: Materials Science — Materials Chemistry

High-performance electronic, optical, and thermoelectric properties of 2D Mg <sub>2</sub> In <sub>2</sub> S <sub>5</sub> monolayer for energy applications Two-dimensional (2D) chalcogenide materials have recently attracted significant research interest due to their exceptional anisotropic properties and tunable electronic structures, making them strong contenders for advanced thermoelectric and optoelectronic technologies. In this work, we conduct a detailed first-principles study to explore the structural, electronic, optical, and thermoelectric properties of the Mg<sub>2</sub>In<sub>2</sub>S<sub>5</sub> monolayer. Phonon dispersion and calculated elastic constants confirm the material's dynamic and mechanical stability. Electronic band structure analysis reveals a direct band gap semiconductor with a moderate band gap of 1.76 eV, making it suitable for visible light absorption. The partial density of states shows notable hybridization between In-5p and S-3p orbitals, which plays a key role in charge transport behavior. Optical simulations highlight strong anisotropy in the dielectric function and absorption spectra, with pronounced absorption in the UV-visible range, underscoring the material's potential in photonic and solar energy applications. Thermoelectric properties, evaluated using the Boltzmann transport formalism, display directional dependence, high Seebeck coefficients, and strong power factors. Remarkably, the figure of merit (<i>ZT</i>) reaches values as high as 1.0 in-plane and 1.2 out-of-plane at elevated temperatures, indicating excellent performance for high-temperature thermoelectric applications. Overall, the Mg<sub>2</sub>In<sub>2</sub>S<sub>5</sub> monolayer demonstrates outstanding optoelectronic and thermoelectric characteristics, positioning it as a highly promising 2D material for energy harvesting and future nanoelectronic technologies. Thermoelectric effect ; Seebeck coefficient ; Band gap ; Phonon ; Semiconductor ; Direct and indirect band gaps ; Electronic band structure ; Figure of merit ; Absorption (acoustics) 2D Materials and Applications ; Heusler alloys: electronic and magnetic properties ; Advanced Thermoelectric Materials and Devices
Authors: Emily Milan | James A. Quirk | Kenjiro Hashi | John Cattermull | Andrew L. Goodwin | James A. Dawson | Mauro Pasta
Source: Chemistry of Materials (article, 2025-04-04)
Field: Materials Science — Materials Chemistry

Filling the Gaps in the LiBr-LiOH Phase Diagram: A Study on the High-Temperature Li <sub>3</sub> (OH) <sub>2</sub> Br Phase In this paper, we build on previous work to characterize a phase with stoichiometry Li<sub>3</sub>(OH)<sub>2</sub>Br existing between ∼225 and ∼275 °C in the LiBr-LiOH phase diagram. Diffraction studies indicate that the phase takes a hexagonal unit cell, and theoretical modeling is used to suggest a possible crystal structure. Nuclear magnetic resonance spectroscopy and electrochemical impedance spectroscopy measurements demonstrate excellent lithium-ion dynamics in this phase, with an ionic conductivity of 0.12 S cm<sup>-1</sup> at 250 °C. Initial attempts to stabilize this phase at room temperature through quenching were not successful. Instead, a metastable state demonstrating poor ionic conductivity is found to form. This is an important consideration for the synthesis of Li<sub>2</sub>OHBr solid-state electrolytes (also found in the LiBr-LiOH phase diagram) which are synthesized by cooling through phase fields containing Li<sub>3</sub>(OH)<sub>2</sub>Br, and are hence susceptible to these impurities. Phase diagram ; Phase (matter) ; Materials science ; Lithium (medication) ; Crystallography ; Thermodynamics ; Chemistry ; Physics ; Organic chemistry Thermal and Kinetic Analysis ; Advanced Battery Materials and Technologies ; Advancements in Battery Materials