jablonkagroup/rise_ai_scientists huggingface dataset:
Authors: Matthias Busch | Marius Tacke | Sviatlana V. Lamaka | Mikhail L. Zheludkevich | Kevin Linka | Christian J. Cyron | Christian Feiler | Roland C. Aydin
Source: Corrosion Science (article, 2025-06-20)
Field: Materials Science — Materials Chemistry

Large language models predicting the corrosion inhibition efficiency of magnesium dissolution modulators Large language models (LLMs), such as GPT-4o, have shown promise in solving everyday tasks and addressing fundamental scientific challenges by leveraging extensive pre-trained knowledge. In this study, we investigate their potential to predict the efficiency of various organic compounds in inhibiting the corrosion of the magnesium alloy ZE41. Traditional approaches, such as Multilayer Perceptrons (MLPs), rely on non-contextual data, often necessitating large datasets and substantial effort per sample to achieve accurate predictions. These methods particularly struggle with small datasets as their training data and domain of applicability is limited to a small area of the available chemical space. LLMs can contextualize and interpret limited data points by drawing on their vast knowledge, including the chemical properties of molecules and their influence on corrosion processes in other materials (e.g. iron and aluminium). By prompting the model with a small dataset, LLMs can provide meaningful predictions without the need for extensive training. Our study demonstrates that LLMs can predict corrosion inhibition outcomes and outperform classical approaches, such as MLPs, having access to the identical number of training samples. • Large language models (LLMs) can be leveraged to assess unseen corrosion inhibitors. • LLMs can utilize string-based input (SMILES) obviating the need to generate features. • In-context learning facilitates robust predictions based on small datasets. • Modern general LLMs outperform chemistry domain specific LLMs. Corrosion ; Dissolution ; Magnesium ; Materials science ; Corrosion inhibitor ; Metallurgy ; Chemistry ; Physical chemistry Corrosion Behavior and Inhibition ; Magnesium Alloys: Properties and Applications ; Magnesium Oxide Properties and Applications
Authors: Sampath Karingula | Shekher Kummari | K. Yugender Goud | Latha Malyala | K. Vengatajalabathy Gobi
Source: Small (article, 2025-02-21)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Development of Oleylamine‐Directed Nano‐OZIF‐67 Induced Microporous Carbon Nanofiber Conjugated with Tiny Fibrous PEDOT Polymer for Hybrid‐Capacitor Electrodes Making nanostructured metal oxides intertwined with graphitic carbon materials is critically important to construct hybrid supercapacitors with high-performance, cost-affordable, and free-standing 1D hybrid electrode material and is of foremost importance to responding positively to the impending energy crisis. Fine-tuned nano-sized ZIF-67 particles of 5 - 25 nm width (OZIF-67) are achieved using oleylamine-involved synthesis and are seeded into fibrous poly-PAN-PVP. Porous N-doped carbon nanofibers impregnated with OZIF-67-derived Co<sub>3</sub>O<sub>4</sub> (oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF) are obtained by calcining the electrospun polymer. The surface area of oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF is exceptionally high, 429 m<sup>2</sup> g<sup>-1</sup>, with the pore size predominantly ≈2 - 5 nm. Thin conducting polymer films of poly-(3,4-ethylenedioxythiophene) are formed onto oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF (oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF/PEDOT). A porous, long nanofibrous structure (≈100 nm thick) of oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF and a spongy needle-like network of PEDOT interconnecting outer layers are established from FESEM images. The material has shown excellent energy storage capability with the specific capacitance (C<sub>S</sub>) of 417 F g<sup>-1</sup> (oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF/PEDOT). Free-standing supercapacitor device delivers excellent performance in asymmetric assembly (oz-Co<sub>3</sub>O<sub>4</sub>-PNCNF/PEDOT//PNCNF) with 141.1 Wh kg<sup>-1</sup> and 84% C<sub>S</sub> at the end of 5000 charge-discharge cycles. The excellent porous network, combined with finely-tuned nano-sized Co<sub>3</sub>O<sub>4</sub> particles and an overlying thin electropolymer film, work together to establish high energy, efficient, and stable supercapacitors. Materials science ; PEDOT:PSS ; Supercapacitor ; Chemical engineering ; Nanofiber ; Oleylamine ; Nanotechnology ; Polymer ; Electrospinning ; Electrode ; Conjugated microporous polymer ; Conductive polymer ; Microporous material ; Carbon fibers ; Capacitance ; Composite material ; Nanoparticle ; Composite number ; Chemistry Supercapacitor Materials and Fabrication ; Electrospun Nanofibers in Biomedical Applications ; Conducting polymers and applications
Authors: Maria Laura Tummino | Leonarda Francesca Liotta | Massimiliano Lo Faro | Sabrina Campagna Zignani | Francesca Deganello
Source: Journal of the American Ceramic Society (article, 2025-03-29)
Field: Materials Science — Materials Chemistry

Effects of B‐site doping and stoichiometry on strontium ferrate Sr <sub>0.85</sub> Ce <sub>0.15</sub> Fe <sub>x</sub> Co <sub>y</sub> O <sub>3</sub> perovskites as electrocatalysts Abstract SrFeO 3 ‐based oxides are multi‐functional ceramics belonging to the ABO 3 ‐type perovskite family, where iron is interestingly present at the B‐site as Fe 4+ and partially reducible to Fe 3+ by doping strategies to tailor the physical–chemical properties. When doped, fine‐tuned SrFeO 3 is exploitable in novel energy production systems, for example, electrocatalysts in intermediate temperature solid oxide fuel cells (IT‐SOFCs). This work aimed to evaluate how the B‐site composition and stoichiometry affect the functional properties of SrFeO 3 ‐based materials when A‐site doping with cerium is fixed at 15 mol%. Hence, powdered samples were prepared by solution combustion synthesis, modulating the Fe/Co ratio or the B‐site stoichiometry (Fe + Co). From an in‐depth characterization, it was found that both B‐site nonstoichiometry and Fe/Co ratio influenced structure, redox properties, and electrochemical behavior. Still, nonstoichiometry played a major role in improving oxygen adsorption capacity and mobility, also thanks to the contribution of the segregated phases (CeO 2 , Sr 3 Fe 2 O 7− δ ) generated by the induced B‐site unbalancing. The nonstoichiometric sample reached the highest oxygen reduction capability at the IT‐SOFC operating temperature (600°C) and the lowest activation energy (0.65 eV), whereas the cobalt‐rich sample showed poorer performance as an oxygen electrode. These results encourage further research on tunable cobalt‐poor and nonstoichiometric perovskites in energy‐related devices. Strontium ; Stoichiometry ; Doping ; Materials science ; Mineralogy ; Alkaline earth metal ; Analytical Chemistry (journal) ; Manganese ; Chemistry ; Inorganic chemistry ; Physical chemistry ; Metal ; Metallurgy Advancements in Solid Oxide Fuel Cells ; Electrocatalysts for Energy Conversion ; Magnetic and transport properties of perovskites and related materials
Authors: Han Wu | Wenjie Pan | Xing He | Zhenbo Ning | Ni Jiang | Zhihua Gan
Source: Chemical Engineering Journal (article, 2025-07-20)
Field: Materials Science — Polymers and Plastics

Enhanced mechanical properties and tunable degradation of shape memory polyurethanes through oligo(glycolic acid) chain extender design Extender ; Glycolic acid ; Degradation (telecommunications) ; Materials science ; Chain (unit) ; Chemical engineering ; Composite material ; Polymer chemistry ; Polyurethane ; Computer science ; Lactic acid ; Engineering Polymer composites and self-healing ; Marine Biology and Environmental Chemistry ; Photochromic and Fluorescence Chemistry
Authors: Nan Jiang | Yanzhi Sun | Junqing Pan
Source: Journal of Colloid and Interface Science (article, 2025-09-02)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Pre-ionization assisted synthesis of tailored magnesium‑aluminum bimetallic metal-organic framework-derived carbon with controlled layer spacing and porosity for performance supercapacitor and sodium-ion battery Bimetallic strip ; Porosity ; Supercapacitor ; Materials science ; Aluminium ; Magnesium ; Sodium ; Chemical engineering ; Carbon fibers ; Inorganic chemistry ; Battery (electricity) ; Metal ; Layer (electronics) ; Electrode ; Chemistry ; Composite material ; Metallurgy ; Electrochemistry ; Composite number Supercapacitor Materials and Fabrication ; Advancements in Battery Materials ; Advanced battery technologies research
Authors: Jun‐Yu Li | Jiachen Wang | Jun‐Hao Zhou | Ke Zhao | Sihua Liu | Xue‐Jing Zhao | Shi‐Long Han | Liao‐Yuan Yao | Jian‐Ke Sun
Source: Angewandte Chemie International Edition (article, 2025-06-22)
Field: Chemistry — Organic Chemistry

Spatiotemporal Regulation in Porous Organic Cage Salt–Metal Cluster Hybrids for Efficient Orthogonal Tandem Catalysis Developing artificial biomimetic catalysts with precise spatiotemporal control remains challenging. Here, we present a pH-responsive organic cage salt containing quaternary ammonium moieties ([QA-Cage]-12X, X═Cl or Br counteranions) as a platform for constructing such catalysts. Thermally induced electron transfer from counteranions to ammonium moieties generates radicals throughout cage skeletons ([QA-Cage]<sup>•</sup>-12X), which, combined with nanocavity confinement, facilitates metal precursor reduction and Pd cluster encapsulation, yielding the hybrid catalyst, Pd@[QA-Cage]<sup>•</sup>-12X. The pH-responsive cages enable switching between two catalytic states: Pd@[QA-Cage]<sup>•</sup>-12X, where radicals serve as active sites while Pd accessibility is hindered by numerous counteranions, and Pd@A-Cage, where neutralization of ammonium cages to non-radical amine cages (A-Cage) restores Pd accessibility by removing counteranions and modulating Pd surface charge. This dynamic switching allows real-time modulation of site-specific activity in single-step reactions. Sequential activation of dual active sites by acid-base stimuli enables tandem catalysis. Moreover, fine-tuning the protonation degrees of quaternary ammonium groups with base stimuli unveils an optimized catalyst, Pd@[PQA-Cage]<sup>•</sup>-6X (where PQA-Cage refers to partially quaternized ammonium cages). Such a spatiotemporal control maximizes cooperative performance by balancing spatially isolated radicals and Pd sites for efficient orthogonal tandem catalysis of incompatible oxidation and reduction reactions in one pot. Chemistry ; Catalysis ; Protonation ; Tandem ; Radical ; Salt (chemistry) ; Cage ; Ammonium ; Combinatorial chemistry ; Cluster (spacecraft) ; Photochemistry ; Organic chemistry ; Ion ; Materials science Supramolecular Chemistry and Complexes ; Nanocluster Synthesis and Applications ; Luminescence and Fluorescent Materials
Authors: Fangfang Du | Rong Chen | Erting Feng | Hongjie Dai | Fabiao Yu
Source: Coordination Chemistry Reviews (article, 2025-12-10)
Field: Materials Science — Materials Chemistry

Near-infrared I/II fluorescent carbon dots: tailoring synthesis and optical properties for biomedical applications Fluorescence ; Nanomaterials ; Quantum dot ; Carbon fibers ; Luminescence ; Heteroatom Carbon and Quantum Dots Applications ; Nanoplatforms for cancer theranostics ; Advanced Nanomaterials in Catalysis
Authors: Farzad Lotfalipour | Alireza Javid | Vahab Toufigh
Source: European Journal of Wood and Wood Products (article, 2025-03-17)
Field: Materials Science — Polymers and Plastics

Boosting algorithms for predicting the bond properties of timber and fiber reinforced polymer (FRP) under thermal cycling using single-lap shear tests Fibre-reinforced plastic ; Temperature cycling ; Materials science ; Composite material ; Boosting (machine learning) ; Shear (geology) ; Thermal ; Structural engineering ; Algorithm ; Computer science ; Engineering ; Machine learning Natural Fiber Reinforced Composites ; Wood Treatment and Properties ; Innovative concrete reinforcement materials
Authors: Lakshmi Sagar G | Karthik S. Bhat | P. Mukesh | Akshay Prakash Hegde | Arvind Kumar | K. Brijesh | H.S. Nagaraja
Source: Ionics (article, 2025-03-25)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Enhancing conductivity of Bi2O3 through ‘Fe3+’ doping for pseudocapacitor application Pseudocapacitor ; Conductivity ; Doping ; Electrochemistry ; Materials science ; Nanotechnology ; Supercapacitor ; Optoelectronics ; Chemistry ; Electrode ; Physical chemistry Supercapacitor Materials and Fabrication ; Conducting polymers and applications ; Catalytic Processes in Materials Science
Authors: Areti Zindrou | Loukas Belles | Yiannis Deligiannakis
Source: The Journal of Physical Chemistry C (article, 2025-08-15)
Field: Materials Science — Materials Chemistry

Interactions of Oxygen Vacancies with Photoinduced {Hole/Electron} Pairs in SrTiO<sub>3–<i>x</i></sub>: Their Key Role in Photocatalytic H<sub>2</sub> Production The present work elucidates the role of lattice oxygen vacancies (V<sub>o</sub>s) in SrTiO<sub>3</sub> (STO) nanoparticles on the spin dynamics of photogenerated charge carriers (electrons/holes, e<sup>-</sup>/h<sup>+</sup>) and on the photocatalytic hydrogen (H<sub>2</sub>) evolution from H<sub>2</sub>O. V<sub>o</sub>-enriched STO materials (V<sub>o</sub>-STO) were synthesized via anoxic flame spray pyrolysis (A-FSP) technology that allowed production of a library of SrTiO<sub>3-<i>x</i></sub> nanomaterials with controlled V<sub>o</sub> concentrations. The optimal V<sub>o</sub>-STO materials exhibited a 200% increase in photocatalytic H<sub>2</sub> production rates compared with pristine STO. A combined study using electron paramagnetic resonance spectroscopy and photoelectrochemistry reveals that monomeric oxygen vacancies (type-B V<sub>o</sub>s) are the key factors to boost photoinduced charge separation via suppression of the e<sup>-</sup>/h<sup>+</sup> recombination. Mott-Schottky and electrochemical impedance spectroscopy show that increased surface V<sub>o</sub> population results in a slight upshift of flat band potential (<i>E</i> <sub>fb</sub>) and decreases the interfacial charge-transfer resistance, hence enhancing photocatalytic activity. Furthermore, open-circuit potential decay measurements reveal longer e<sup>-</sup>/h<sup>+</sup> carrier lifetimes in V<sub>o</sub>-rich SrTiO<sub>3-<i>x</i></sub> . The present findings highlight the potential of V<sub>o</sub>-spin engineering toward fine-tuning the electronic properties and photocatalytic activity of perovskite oxides. Technology wise, the present study exemplifies A-FSP as a versatile, industrial scale technology for the synthesis of V<sub>o</sub>-enriched perovskite nanomaterials. Photocatalysis ; Materials science ; Electron paramagnetic resonance ; Water splitting ; Charge carrier ; Hydrogen production ; Perovskite (structure) ; Dielectric spectroscopy ; Nanomaterials ; Oxygen evolution ; Surface photovoltage ; Nanotechnology ; Photochemistry ; Chemical engineering ; Spectroscopy ; Chemical physics ; Hydrogen ; Electrochemistry ; Optoelectronics ; Chemistry ; Electrode ; Physical chemistry ; Catalysis ; Nuclear magnetic resonance ; Physics Electronic and Structural Properties of Oxides ; Advanced Photocatalysis Techniques ; Perovskite Materials and Applications
Authors: Eddy Barraud | Christine Dalmazzone | Aurélie Mouret | Theodorus de Bruin | Benoît Creton | David Pasquier | Véronique Lachet | Carlos Nieto‐Draghi
Source: Langmuir (article, 2025-03-14)
Field: Chemistry — Organic Chemistry

A Coarse-Grained Model Describing the Critical Micelle Concentration of Perfluoroalkyl Surfactants in Ionic Aqueous Phase In this study, dissipative particle dynamics (DPD) simulations were employed to determine the critical micelle concentration (CMC) of perfluoroalkyl and polyfluoroalkyl substances (PFAS) in ionic aqueous solutions. This approach provides precise CMC data for PFAS surfactants in the presence of various ionic species, thereby addressing a gap in the current literature. Additionally, this study contributes to the development of open-source molecular force fields for charged perfluorinated compounds, which are currently limited. These models incorporate hydration free energy values obtained from density functional theory (DFT) and account for ionic interactions through a well-established linear relationship. Hydrophobic interactions between the surfactant tail and water were fine-tuned to match the CMC of chosen surfactants. Then, the DPD models successfully predicted CMC values for a diverse range of surfactants, including those based on hydrocarbons and PFAS, demonstrating the ability to represent realistic salinities encountered in natural waters. Experimental validation of the methodology was conducted using sodium <i>n</i>-nonyl sulfate (SNS) and sodium <i>n</i>-dodecyl sulfate (SDS) via interfacial tension measurements, confirming the accurate representation of the CMC changes with salinity. This study enhances our understanding of the behavior of PFAS surfactants in ionic aqueous solutions and provides a valuable tool for predicting CMC values in complex environmental systems. Micelle ; Aqueous solution ; Critical micelle concentration ; Chemistry ; Phase (matter) ; Ionic bonding ; Aqueous two-phase system ; Ionic liquid ; Pulmonary surfactant ; Chemical engineering ; Thermodynamics ; Chromatography ; Physical chemistry ; Organic chemistry ; Ion ; Physics Surfactants and Colloidal Systems ; Electrostatics and Colloid Interactions ; Membrane Separation and Gas Transport
Authors: R. O. Alekseev | L. A. Avakyan | E.A. Tret'iakov | G. Yu. Shakhgyldyan | А. А. Велигжанин | G.N. Vishnyakov | Г. Б. Сухарина | A. M. Ermakova | V. I. Savinkov | Л. А. Бугаев | В. Н. Сигаев
Source: Journal of Alloys and Compounds (article, 2025-01-14)
Field: Materials Science — Ceramics and Composites

Tantalum and niobium – same row, different connectivity. A XAFS study of La2O3-Nb2O5-B2O3 and La2O3-Ta2O5-B2O3 glasses X-ray absorption fine structure ; Tantalum ; Niobium ; Materials science ; Metallurgy ; Mineralogy ; Chemistry ; Physics Glass properties and applications ; Luminescence Properties of Advanced Materials ; Catalytic Processes in Materials Science
Authors: Kyriaki Anagnostopoulou | Vasileios Alampanos | Εleni Εvgenidou | Dimitra A. Lambropoulou
Source: Green Analytical Chemistry (article, 2025-01-29)
Field: Chemistry — Analytical Chemistry

Liquid chromatography-high resolution mass spectrometry based analysis of persistent mobile organic compounds in aqueous samples: Method development and optimization • Simultaneous analysis of 66 PMOCs. • Evaluation of different SPE parameters, mobile phases, and columns. • A central composite design utilized to optimize the HRMS analysis. • Method performance in accordance with the guidelines' standards. Persistent Mobile Organic Compounds (PMOCs) represent a critical threat to water resources due to their high solubility, resistance to degradation, and potential toxicity, posing risks to human health and ecosystems. Their detection and analysis are particularly challenging, necessitating advanced analytical techniques to support regulatory measures and ensure safe drinking water. This study addresses these challenges by developing and optimizing a robust method for PMOC detection, integrating solid-phase extraction with liquid chromatography-high resolution mass spectrometry (SPE-LC-HRMS). By bridging analytical gaps in PMOC identification, the research contributes to water quality protection and aligns with global environmental and public health goals. The method is designed to accommodate the diverse physicochemical properties of PMOCs, enabling the detection of a broad spectrum of compounds. Innovations include the creation of a comprehensive PMOC target list, optimization of sample preparation with specialized SPE cartridges, and the fine-tuning of chromatographic and HRMS parameters. A central composite design and desirability function (DF) approach were used to optimize the HRMS analysis, while the most suitable SPE cartridge, column, and mobile phase composition were carefully selected through experimental trials. The method achieved recoveries within 70–120 % and excellent linearity (r² > 0.997) for all analytes. Validated under European directives (2002/657/EC and SANTE 11,813/2017), the study offers a sensitive, reliable, and regulatory-compliant framework for PMOC monitoring in water systems. By addressing both scientific and regulatory demands, this work advances environmental analytical chemistry and strengthens efforts to protect water resources from emerging contaminants. Chromatography ; Chemistry ; Mass spectrometry ; Aqueous solution ; Resolution (logic) ; Liquid chromatography–mass spectrometry ; High resolution ; Computer science ; Organic chemistry ; Artificial intelligence ; Geology Analytical chemistry methods development ; Analytical Chemistry and Chromatography ; Advanced Chemical Sensor Technologies
Authors: Yuqiao Fu | Ye-Hong Huang | Qiongwei Huang | Kuan‐Zhen Tang | Na Zhang | Weixing Chen | Zong Meng | Hongjing Wu
Source: Carbon (article, 2025-10-28)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Gradient pyrolysis-derived multiphase heterogeneous interfaces for enhanced electromagnetic wave absorption Reflection loss ; Dielectric loss ; Attenuation ; Absorption (acoustics) ; Dielectric ; Electromagnetic radiation ; Polarization (electrochemistry) ; Pyrolysis Electromagnetic wave absorption materials ; Graphene research and applications ; 2D Materials and Applications
Authors: Alejandro Enríquez‐Cabrera | Yongjian Lai | Lionel Salmon | Lucie Routaboul | Azzedine Bousseksou
Source: Communications Chemistry (article, 2025-02-12)
Field: Materials Science — Electronic, Optical and Magnetic Materials

Spin-state effect on the efficiency of a post-synthetic modification reaction on a spin crossover complex The spin state of a metal center significantly influences the catalytic activity of its complex, a phenomenon so crucial that it has led to the dedicated field of spin catalysis. Here we investigate the effect of the spin state of an iron-based metal complex on the organic reactivity of its ligands. Specifically, we examined the post-synthetic modification of the spin crossover (SCO) complex [Fe(NH<sub>2</sub>trz)<sub>3</sub>](NO<sub>3</sub>)<sub>2</sub> with p-anisaldehyde. A series of experiments were performed to study the transformation of the amino groups depending on the spin state of the metal. Owing to the wide thermal hysteresis loop of the SCO complex, both spin states were compared under identical conditions. The results revealed that the high-spin state led to the formation of 1.34 times more imine functional groups than the low-spin state, we propose that this arises from the different interactions between the solvent and the SCO at the different spin states. Spin crossover ; Spin (aerodynamics) ; Spin states ; Condensed matter physics ; Materials science ; State (computer science) ; Chemical physics ; Nanotechnology ; Physics ; Computer science ; Thermodynamics ; Algorithm Magnetism in coordination complexes ; Lanthanide and Transition Metal Complexes ; Metal-Catalyzed Oxygenation Mechanisms