jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Lexin Mao | Sheng Wei | Jianlin Cao | Jiaqi Wang | Yongxiao Tuo | Chaohe Yang | De Chen | Xiang Feng
Source: Scientia Sinica Chimica (article, 2026-01-01)
Field: Materials Science — Surfaces, Coatings and Films

Advances and applications of surface hydrophobization in chemical engineering 在化学工程领域复杂工况下，针对由水引发的催化活性衰减、工业装备腐蚀、低温工况设备结冰等核心问题，通过表面疏水处理技术可以精准调控材料表面润湿性，从源头强化了催化剂的选择性与长效稳定性、有效缓解了金属装备腐蚀及低温结冰问题，已成为推动催化反应性能提升、化工功能材料改性、金属装备长效防护等关键领域技术升级的核心技术。本文系统综述了化学工程领域表面疏水处理技术的研究进展，将其核心实现路径归纳为三类：化学修饰法、物理结构法以及物理-化学复合法，并围绕上述三类技术路径，深入阐释其基本原理、技术特征、典型化工应用案例与研究现状，明确了未来疏水处理技术应面向耐久性强化、环境友好性提升与规模化制备经济性优化协同发展的方向稳步推进。 Surface engineering ; Surface (topology) ; Surface modification ; Nanoparticle ; Chemical reaction engineering Surface Modification and Superhydrophobicity ; Catalysis and Hydrodesulfurization Studies ; Fluid Dynamics and Thin Films
Authors: Ruben de Barros | Monica Ceretti | Anna Marsicano | Vivian Nassif | C. Ritter | Werner Paulus
Source: Inorganic Chemistry (article, 2026-01-05)
Field: Materials Science — Materials Chemistry

Reaction Intermediates and Oxygen Ordering Explored by In Situ Neutron Powder Diffraction during Thermal Oxidation of La <sub>2</sub> CoO <sub>4.00</sub> The thermal oxidation of stoichiometric La<sub>2</sub>CoO<sub>4.00</sub> was investigated using in situ neutron and powder X-ray diffraction in air, complemented by thermogravimetric analysis (TGA). The process involves the topotactic insertion of extra oxygen atoms into interstitial lattice sites, forming La<sub>2</sub>CoO<sub>4+</sub><sub>δ</sub>. Oxygen uptake is initiated above 320 K, leading to a sequence of phase transitions as a function of temperature (T) and oxygen excess (δ). The structural evolution starts from an orthorhombic phase at δ = 0, with a transition to a tetragonal phase for 0.05 ≤ δ ≤ 0.17, and proceeds through two distinct orthorhombic phases, both exhibiting long-range oxygen ordering above 525 K. The maximum oxygen concentration, observed above 680 K, corresponds to La<sub>2</sub>CoO<sub>4.263</sub>. The resulting phase diagram reveals rapid oxygen diffusion and ordering kinetics, accompanied by subtle structural modifications as a function of δ. Notably, the long-range oxygen order remains stable over a wide temperature range. Each phase was structurally characterized by using Rietveld refinement. Orthorhombic crystal system ; Oxygen ; Neutron diffraction ; Stoichiometry ; Tetragonal crystal system ; Thermogravimetric analysis ; Rietveld refinement ; Powder diffraction Advancements in Solid Oxide Fuel Cells ; Catalytic Processes in Materials Science ; High-Temperature Coating Behaviors
Authors: Shadi Salehian | Joy Marie Mora | Haoyu Li | Daniel Esau | M. H. Lee | André Weber | Po-Ya Abel Chuang
Source: Repository KITopen (Karlsruhe Institute of Technology) (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

Experimental and Analytical Study of an Anode-Supported Solid Oxide Fuel Cell Solid oxide fuel cell ; Fuel cells ; Oxide ; Work (physics) ; Solid solution Advancements in Solid Oxide Fuel Cells ; Thermal Expansion and Ionic Conductivity ; Fuel Cells and Related Materials
Authors: Shadi Salehian | Joy Marie Mora | H. LI | Daniel Esau | M. H. Lee | André Weber | Po-Ya Abel Chuang
Source: Applied Sciences (article, 2026-02-02)
Field: Materials Science — Materials Chemistry

Experimental and Analytical Study of an Anode-Supported Solid Oxide Fuel Cell A zero-dimensional, non-isothermal analytical framework was developed to assess solid oxide fuel cell (SOFC) performance across a broad range of operating conditions. The model integrates the anode, electrolyte, interlayers, and cathode, while resolving the distinct physicochemical processes within each layer. Electrochemical impedance spectroscopy (EIS), followed by distribution of relaxation times (DRT) analysis, was implemented to probe relevant cell polarization resistances under open-circuit and load conditions. The modeling framework couples mass and charge transport, electrochemical reactions, and non-isothermal heat transfer, with multilayer discretization applied to capture localized material properties and operating conditions. It enables the estimation of electrolyte ionic conductivity and total ohmic resistance by accounting for microstructural and geometric parameters, while also quantifying activation energies, exchange current densities, and gas-diffusion-related polarization resistances. Simulations were conducted for an SOFC operating on pure hydrogen with varying oxygen concentrations at 700 °C, 660 °C, 620 °C, and 580 °C. The results were validated against experimental data. The analysis revealed that ohmic overpotential dominates total cell losses, even at high current densities, underscoring the importance of minimizing ionic resistance to improve overall SOFC performance. Overpotential ; Solid oxide fuel cell ; Dielectric spectroscopy ; Ohmic contact ; Polarization (electrochemistry) ; Electrolyte ; Oxide ; Proton exchange membrane fuel cell ; Hydrogen ; Ionic conductivity Advancements in Solid Oxide Fuel Cells ; Fuel Cells and Related Materials ; Thermal Expansion and Ionic Conductivity
Authors: Caiting Ji | Jingjing Liu | Xiaoting Liu | Yuexia Li | Xiaoxu Bo
Source: Crystals (article, 2026-03-11)
Field: Materials Science — Materials Chemistry

Diffusional Solid-State Transformation for the Formation of Copper Oxide Nanowires During the Thermal Oxidation Process The solid-state transformation theory has been used to describe the formation of CuO nanowires during the oxidation of Cu metal in air. In order to fill the gaps of the nucleation mechanism of CuO nanowires, a quantitative model has been founded based on the classical nucleation theory, and the results show that the formation of the CuO nanowires is controlled by a solid solution precipitation process under steady-state heterogeneous nucleation circumstances, which will provide beneficial references for the analysis and preparation of metal oxide nanowires of other metal elements. Nucleation ; Nanowire ; Precipitation ; Oxide ; Thermal oxidation ; Metal ; Copper ; Process (computing) Copper-based nanomaterials and applications ; nanoparticles nucleation surface interactions ; Nanomaterials and Printing Technologies
Authors: Waqas Ahmad | Majeed Ur Rehman | Qiandong Zhuang | Jinying Zhang | W Lei | Zheng Wang | Yu. Yu. Illarionov
Source: Communications Materials (article, 2026-02-26)
Field: Materials Science — Materials Chemistry

Engineering in 2D violet phosphorus/PdSe2 van der Waals heterostructures for advanced optoelectronics Abstract Two-dimensional (2D) van der Waals (vdWs) heterostructures have rapidly become promising platforms for advanced optoelectronic devices, mainly due to their extraordinary capability to control electronic and optical properties at atomically abrupt interfaces. However, realizing high-performance optoelectronics strongly relies on precise engineering at these interfaces to optimize charge carrier generation, transport, and extraction efficiencies. In this work, we present a comprehensive theoretical and experimental study of VP/PdSe 2 vdWs heterostructure targeting photodetector. Our findings indicate that VP/PdSe 2 vdWs heterostructures exhibit a type-I band alignment, enabling photodetection across the visible (VIS) to near infrared (NIR) spectral regions. By introducing graphene as a contact layer (Gr/VP/PdSe 2 ), we significantly enhanced device performance, achieving a remarkable responsivity of 111.3 AW −1 and an external quantum efficiency of 26001%, representing an enhancement of about three orders of magnitude compared to the bare VP/PdSe 2 devices. Moreover, the engineered photodetector demonstrated superior stability, maintaining consistent performance over 100 operational cycles, and an exceptionally fast photoresponse time of approximately 10 ms. Additionally, the device showed robust polarization-sensitive detection capabilities with an impressive dichroism ratio across a broad spectrum. This work paves the way to realize innovative 2D heterostructure for high-performance, multifunctional optoelectronic applications. Heterojunction ; Photodetection ; Photodetector ; Responsivity ; Graphene ; van der Waals force ; Charge carrier ; Infrared 2D Materials and Applications ; Graphene research and applications ; Solar-Powered Water Purification Methods
Authors: Jerren Grimes | Scott A. Barnett
Source: Journal of Solid State Electrochemistry (article, 2026-01-26)
Field: Materials Science — Materials Chemistry

Effect of pressurization on electrochemical characteristics of Ni-yttria-stabilized zirconia fuel electrodes Abstract The effects of pressurization on Ni-Yttria-Stabilized Zirconia (Ni-YSZ) were studied in fuel-electrode-supported symmetric cells using electrochemical impedance spectroscopy (EIS) for various steam/hydrogen ratios. The data is fit well using an equivalent circuit including Warburg gas diffusion and transmission-line model elements. Increasing the total pressure from 1 to 5 atm yields a substantial reduction in the Warburg resistance, but only slightly decreases the transmission-line resistance. Existing analytical models for gas diffusion and charge transfer processes in the porous electrodes, which generally work well at 1 atm, were tested against the pressurized data. The gas diffusion model provided good fits to the data, but only assuming pore sizes that are larger than expected from microstructural data. Using a charge transfer model assuming proton spillover from Ni onto YSZ, a set of parameters was found that matched the weak dependence on pressure observed experimentally, but did not correctly predict the dependence on steam/hydrogen ratio. The results suggest the additional information provided by pressurized data may aid in the development of improved models of Ni-YSZ electrode processes. Diffusion ; Dielectric spectroscopy ; Electrode ; Cabin pressurization ; Gaseous diffusion ; Electrochemistry ; Work (physics) ; Cubic zirconia Advancements in Solid Oxide Fuel Cells ; Electrophoretic Deposition in Materials Science ; Electrocatalysts for Energy Conversion
Authors: Shuai Lü | Thomas-Otavio Peulen | Hongbin Wu | Florian Lindemann | Despoina Kapiki | Rasmus Linser | Andreas Hennig | Thorben Cordes
Source: ChemRxiv (article, 2026-03-26)
Field: Chemistry — Organic Chemistry

Allosteric regulation of photophysics and binding in oxazine-macrocycle complexes at single-molecule resolution Dye-macrocycle complexes have become invaluable tools for various applications. The mechanisms of complex formation and photophysical changes can be complex and difficult to characterize. This is due to limited information available from bulk experiments on heterogeneity, complex stoichiometry, kinetic rates, and a distinction of photophysical effects caused by complex formation or collisional processes. Recent advances in the use of single-molecule spectroscopy have begun to bridge this gap. Here, we investigate the interactions between the oxazine fluorophore ATTO655 and two macrocyclic hosts, cucurbit[8]uril (CB8) and p-sulfonatocalix[4]arene (sCX4). While ATTO655-CB8 shows the classical picture of an inclusion complex, the interactions of ATTO655 with sCX4 are largely unprecedented. ATTO655 forms dim exclusion complexes via external binding to the aromatic moeities of sCX4. Here, the upper portal and hydrophobic cavity of sCX4 remain accessible for known guests such as the neurotransmitter choline. In this ternary complex, choline reduces the binding affinity and prevents the formation of photoinduced dark states observed in single-molecule traces, which presents a form of allosteric regulation of binding and photochemistry. Our study is a showcase for the power of single-molecule spectroscopy to unravel fundamental mechanisms of host-guest systems, which can facilitate their use in advanced bioimaging and sensing applications. Allosteric regulation ; Ternary complex ; Fluorophore ; Spectroscopy ; Fluorescence ; Binding site Supramolecular Chemistry and Complexes ; Molecular Sensors and Ion Detection ; Luminescence and Fluorescent Materials
Authors: Mohammad Mehdi Pirnia | Dmitry Matyushov
Source: ChemRxiv (article, 2026-01-09)
Field: Materials Science — Materials Chemistry

Dynamics of Low-Temperature Water are Driven by Electrostatics Non-Gaussian dynamics in low-temperature liquids are assigned to spatial fluctuations of relax- ation times and linear transport coeﬀicients (dynamic heterogeneity). In contrast, molecular dy- namics simulations of SPC/E water assign non-Gaussian dynamics to electrostatic intermolecular interactions growing in prominence with lowering temperature. Translational non-Gaussian param- eter and rotational/translational relaxation times follow master curves produced by either changing temperature or liquid’s dipole moment. Static and dynamic compensation relations found for bulk water are assigned to the separation of time scales between density and electrostatic fluctuations. Electrostatics ; Dynamics (music) ; Intermolecular force ; Relaxation (psychology) ; Molecular dynamics ; Dipole ; Rotational dynamics ; Non-equilibrium thermodynamics ; Charge (physics) Material Dynamics and Properties ; Advanced Physical and Chemical Molecular Interactions ; Spectroscopy and Quantum Chemical Studies
Authors: Kajsa Ahlgren | Christoffer Olsson | Tristan Youngs | Jan Swenson
Source: Nanoscale (article, 2026-01-01)
Field: Materials Science — Materials Chemistry

The nature of trehalose–protein interactions in aqueous solutions revealed by neutron scattering Trehalose is widely recognized for stabilising proteins under conditions that promote dehydration, denaturation, or loss of function, yet its underlying mechanisms remain elusive. We examine myoglobin in trehalose solutions of two concentrations to evaluate whether trehalose forms a protective sugar shell beyond the hydration layer-a concept suggested by molecular dynamics simulations but not experimentally verified. Using neutron diffraction, we demonstrate that myoglobin remains almost fully hydrated in both systems, even at high trehalose concentrations. To probe myoglobin-trehalose interactions, we constructed two starting models: (i) trehalose molecules dispersed randomly in the solvent and (ii) a pre-assembled trehalose shell positioned adjacent to the protein surface. After refinement, both models converged with experimental data in the <i>Q</i> range (1-30 Å<sup>-1</sup>), despite resulting in markedly different final configurations, although the protein was preferentially hydrated by water in both cases. However, the shell model yields substantially higher low-<i>Q</i> intensities (0.03-0.5 Å<sup>-1</sup>), inconsistent with the experimental data, demonstrating that trehalose does not form a pronounced layer outside the hydration shell. Residue-resolved analysis further confirms that there are almost no direct trehalose-protein interactions for hydrophilic or hydrophobic amino acids. In addition, quasielastic neutron scattering reveals slower dynamics for all components in the concentrated system. Furthermore, the protein motions are considerably slower in the three-component systems compared to those in a trehalose-free binary solution. This finding shows the significance of the dynamically stabilising effect of trehalose on proteins in cryoprotective and pharmaceutical applications. Aqueous solution ; Neutron scattering ; Small-angle neutron scattering ; Neutron ; Scattering Enzyme Structure and Function ; Tardigrade Biology and Ecology ; Protein Structure and Dynamics
Authors: Shiming Huang | Fuchen Hou | Tingyu Qu | Lianying Zhu | Zhipeng Wang | Bo Zhang | Bosen Wang | Chao Wang | Guowen Yuan | Xiao Chang | Barbaros Özyilmaz | Huolin Huang | Feng Zhang | Libo Gao | Junhao Lin | Deyi Fu | Rong Zhang
Source: Nature Communications (article, 2026-01-10)
Field: Materials Science — Materials Chemistry

Room-temperature high-efficiency spin injection via van der Waals tunnel contact Efficient and reliable spin injection at room temperature with scalability is crucial for spintronic applications but remains challenging. Direct ferromagnetic metal deposition on two-dimensional materials often leads to inefficient transparent contacts. Here, we introduce an indium buffer layer between ferromagnetic cobalt (Co) and graphene to establish high-efficiency van der Waals (vdW) tunnel contacts. This buffer layer facilitates a physisorption interface between Co and graphene with a well-defined vdW gap, which functions as an effective spin tunnel barrier. Through buffer layer thickness optimization, we achieved a room-temperature spin injection efficiency of approximately 25% in graphene, comparable to the best single-crystalline oxide-tunnel-barrier-based devices, alongside explicit nonlocal spin valve signals and Hanle spin precession. We further demonstrate the scalability of our approach through uniform performance across multi-channel graphene spin valves and its versatility by achieving efficient spin injection in semiconducting MoS<sub>2</sub> with an average efficiency of about 19.7%. Our strategy offers a simple, cost-efficient, and industry-compatible method for future large-scale and efficient spintronic applications. Spintronics ; Graphene ; van der Waals force ; Ferromagnetism ; Spin (aerodynamics) ; Spin valve ; Scalability Graphene research and applications ; 2D Materials and Applications ; Quantum and electron transport phenomena
Authors: Md Sabbir Ahmed | Nusrat Tazeen Tonu | Md. Tamzid Hossain Molla | Mohammad Yousuf | Md. Shameem Ahsan
Source: RSC Advances (article, 2026-01-01)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Recycling waste dry cells into sustainable supercapacitor electrodes <i>via</i> cobalt-doped zinc ferrite/rGO nanocomposite This research introduces a sustainable strategy for supercapacitor fabrication by utilizing waste-dry cell battery-derived materials to simultaneously meet energy-storage demands and mitigate environmental concerns. Cobalt-doped zinc ferrite (Co<sub>0.5</sub>Zn<sub>0.5</sub>Fe<sub>2</sub>O<sub>4</sub>) (CZF) of spinel structure was synthesized using a hydrothermal method, and subsequently, 2D reduced graphene oxide (rGO) was derived from waste dry-cell batteries. The integration of the CZF/rGO nanocomposite was achieved <i>via</i> a straightforward sonication process, which was confirmed by a series of spectroscopic analyses, <i>viz.</i>, FTIR, SEM, EDX, XRD, XPS, TEM and BET analyses. The SEM observations together with BET surface area analysis revealed that the nanocomposite possesses a porous structure, which can effectively promote electrolyte ion transport while providing a large surface area for enhanced charge storage. The electrochemical behavior was investigated in a 2 M KOH electrolyte using a three-electrode system, where a glassy carbon electrode (GCE) served as the working electrode, through CV, GCD, and EIS. The CZF/rGO nanocomposite electrode exhibits a specific capacitance of 91 F g<sup>-1</sup> (0.13 F cm<sup>-2</sup>) at 10 A g<sup>-1</sup>, while maintaining a relatively low internal resistance of 1.9 Ω. Moreover, the assembled asymmetric device exhibits an energy density of 3.99 Wh kg<sup>-1</sup> at a power density of 450 W kg<sup>-1</sup>. The device also shows good cycling stability, retaining 84.1% of the initial capacitance after 1000 cycles. These improvements arise from the combined contribution of CZF and rGO, providing abundant active sites, improved charge transport, and a high accessible surface area. Overall, the findings demonstrate that materials derived from waste can serve as promising and sustainable candidates for energy storage, with potential for practical supercapacitor devices demanding stable, fast-charging, and environmentally friendly electrodes. Supercapacitor ; Nanocomposite ; Zinc ; Electrode ; Waste material Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Phosphorus and nutrient management
Authors: Cléophanie Brochard-Richard | Gaia Di Berardino | Étienne Herth | Chen Wei | Federico Panciera | Thomas Poirier | James H. Edgar | Bernard Gil | Guillaume Cassabois | Maria Luisa Della Rocca | Suman Sarkar | Nedjma Bendiab | Laëtitia Marty | F. Oehler | A. Ouerghi | Julien Chaste
Source: Nature Communications (article, 2026-03-02)
Field: Materials Science — Materials Chemistry

Extreme longitudinal thermal conductivity and non-diffusive heat transport in isotopic hBN We measure the temperature profile and investigate the thermal conductivity of suspended monoisotopic hexagonal boron nitride (h<sup>10</sup>BN) heterostructures by combining suspended microbridge technique and Raman spectroscopy. The thermal conductivities exceed 1650 W.m<sup>-1</sup>.K<sup>-1</sup> at room temperature, significantly higher than in previous reports, highlighting the crucial influence of the measurement conditions on the experimental results. By including more data points, we refine our models beyond the accuracy of conventional approaches. Our results show a striking deviation of thermal transport from the classical diffusion regime described by Fourier's law: while the temperature profiles are linear above 300 K, they become clearly nonlinear below this temperature, indicating a strong non-diffusive heat transport regime. This behavior underscores the need for a new theoretical framework to fully account for heat transport in two-dimensional materials. Ultimately, our findings pave the way for innovative heat dissipation technologies and challenge conventional paradigms in nano-heat engineering. This study establishes a practical framework linking Raman-based temperature mapping, the number of measurement points, and thermal simulations to reliably determine the in-plane thermal conductivity of 2D materials. Thermal conductivity ; Thermal diffusivity ; Thermal ; Nonlinear system ; Measure (data warehouse) ; Thermal conduction ; Diffusion ; Heat current Thermal properties of materials ; Graphene research and applications ; 2D Materials and Applications
Authors: Alexandre Colas de la noue | Tatsuhito Matsuo | Francesca Natali | Michael Marek Koza | Tilo Seydel | Fatima Fekraoui | Jean-Marie Perrier-Cornet | John A. Peters
Source: Scientific Reports (article, 2026-03-21)
Field: Materials Science — Materials Chemistry

Quasi-elastic neutron scattering studies on bacterial spores and their hydration water Spores are bacteria passed into a metabolically dormant state due to starvation and awaiting better external conditions to germinate and colonize the medium again. Their resistance to numerous stress factors is amazing and the reasons behind are still not completely unveiled. Water seems to play an important role for that, as hydration inside the spores is reduced but paired with a remarkable water mobility. To learn more about these facts, we applied a sophisticated approach: we first analysed neutron scattering spectra of whole spores, then we subtracted spectra corresponding to proteins, lipids and sugars to obtain results as close as possible to the water signal. Our procedure revealed strongly reduced rotational dynamics of the proteome, but a high mobility of water molecules and small molecular subgroups at the sub-nanosecond time scale. Such combination might be key to explain the dormant state of spores which is vigilant to revive in adapted conditions. Spore ; Endospore ; Bacteria ; Germination ; Neutron scattering ; Scattering ; Spectral line ; Neutron Enzyme Structure and Function ; Quantum, superfluid, helium dynamics ; Advanced Electron Microscopy Techniques and Applications